Record Information
Version1.0
Creation date2010-04-08 22:09:22 UTC
Update date2018-05-28 22:49:52 UTC
Primary IDFDB010915
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameBenzothiazole
DescriptionIsolated from cranberries Benzothiazole is a colorless, slightly viscous liquid with a melting point of 2 °C, and a boiling point of 227-228 °C. The density of benzothiazole is 1.238 g/ml (25 °C). It is a heterocyclic organic compound. Benzothiazole has no household use. It is used in industry and research. Benzothiazole is found in many foods, some of which are potato, common persimmon, guava, and tea.
CAS Number95-16-9
Structure
Thumb
Synonyms
SynonymSource
1-Thia-3-azaindeneChEBI
BenzosulfonazoleChEBI
BenzothiazolChEBI
BTChEBI
BenzosulphonazoleGenerator
1,3-BenzothiazoleHMDB
BOTHMDB
Vangard BTHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.77 g/LALOGPS
logP2.13ALOGPS
logP2.11ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)2.28ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity37.13 m³·mol⁻¹ChemAxon
Polarizability13.61 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H5NS
IUPAC name1,3-benzothiazole
InChI IdentifierInChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
InChI KeyIOJUPLGTWVMSFF-UHFFFAOYSA-N
Isomeric SMILESS1C=NC2=CC=CC=C12
Average Molecular Weight135.186
Monoisotopic Molecular Weight135.014269855
Classification
Description belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiazoles
Sub ClassNot Available
Direct ParentBenzothiazoles
Alternative Parents
Substituents
  • 1,3-benzothiazole
  • Benzenoid
  • Heteroaromatic compound
  • Thiazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 62.19%; H 3.73%; N 10.36%; S 23.72%DFC
Melting Point2 oC
Boiling PointBp25 119-120°DFC
Experimental Water Solubility4.3 mg/mL at 25 oCCHEMICALS INSPECTION AND TESTING INSTITU (1992)
Experimental logP2.01HANSCH,C ET AL. (1995)
Experimental pKapKa 1.2 (H2O)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-6900000000-101b2ad37661f6438179View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-2900000000-ac6acb266d8c21f1c542View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-2900000000-295f818bb85918e8d003View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-6900000000-101b2ad37661f6438179View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-2900000000-ac6acb266d8c21f1c542View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-2900000000-295f818bb85918e8d003View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-1900000000-a8bc1b842f666f6a9edeView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-000i-0900000000-2d90876b51324689d2a1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0900000000-23187027d5c1a229f442View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0900000000-cdfc15b55d3e2a90e644View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0900000000-cdfc15b55d3e2a90e644View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0900000000-23e0e49d7d7a2ac95443View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0900000000-e6818e8bda3c62c04253View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0900000000-df0660c0ba3ed7847630View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0900000000-23187027d5c1a229f442View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0900000000-cdfc15b55d3e2a90e644View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0900000000-cdfc15b55d3e2a90e644View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0900000000-4b35b950d90ba8676be9View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0900000000-f93a8a628d80521ad5b8View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0900000000-f971eedbdb355ab4b11cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0900000000-ce77248d1c86827d67a3View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0900000000-eb6332ab9322a7dd166dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0900000000-76a6050548e54cc4c4b6View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-000i-0900000000-69af903dce2e39b4ebfdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-db893fbb2ccbd5f0c1eeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-e64fcb06caf5e0a6d5d0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-1900000000-92eccffbc259cdd40e99View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-c27ec4616c0b72edad3dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-4215edd38ee2b4404837View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-1900000000-ca3403b78031aea28228View in MoNA
MSMass Spectrum (Electron Ionization)splash10-000i-7900000000-b40f6615eb822769c665View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID6952
ChEMBL IDCHEMBL510309
KEGG Compound IDNot Available
Pubchem Compound ID7222
Pubchem Substance IDNot Available
ChEBI ID45993
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32930
CRC / DFC (Dictionary of Food Compounds) IDFVJ54-D:FVJ54-D
EAFUS ID307
Dr. Duke IDBENZOTHIAZOL|BENZOTHIAZOLE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID95-16-9
GoodScent IDrw1007521
SuperScent IDNot Available
Wikipedia IDBenzothiazole
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
gasoline
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
rubber
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
sulfury
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rubbery
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vegetable
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cooked
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coffee
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
meat
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).