Record Information
Version1.0
Creation date2010-04-08 22:10:43 UTC
Update date2015-07-20 22:59:19 UTC
Primary IDFDB013457
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-Acetyl-2,3-dihydro-1,4-thiazine
Description5-Acetyl-2,3-dihydro-1,4-thiazine belongs to the class of organic compounds known as 1,4-thiazines. These are organic compounds containing 1,4-thiazine, a six-member ring with a nitrogen and a sulfur atoms in ring positions 1 and 4 respectively, as well as two double bonds. 5-Acetyl-2,3-dihydro-1,4-thiazine is a strong basic compound (based on its pKa). 5-Acetyl-2,3-dihydro-1,4-thiazine is a cooked, nutty, and roasted tasting compound.
CAS Number164524-93-0
Structure
Thumb
Synonyms
SynonymSource
1-(3,4-Dihydro-2H-1,4-thiazin-5-yl)ethanone, 9ciHMDB
5-Acetyl-3,4-dihydro-2H-1,4-thiazineHMDB
1-(3,4-Dihydro-2H-1,4-thiazin-5-yl)ethanone, 9CIdb_source
5-acetyl-3,4-dihydro-2H-1,4-thiazinebiospider
Predicted Properties
PropertyValueSource
Water Solubility11.5 g/LALOGPS
logP0.36ALOGPS
logP-0.058ChemAxon
logS-1.1ALOGPS
pKa (Strongest Basic)3.02ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.33 m³·mol⁻¹ChemAxon
Polarizability14.72 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H9NOS
IUPAC name1-(3,4-dihydro-2H-1,4-thiazin-5-yl)ethan-1-one
InChI IdentifierInChI=1S/C6H9NOS/c1-5(8)6-4-9-3-2-7-6/h4,7H,2-3H2,1H3
InChI KeyYJSKAAVPUSXIPL-UHFFFAOYSA-N
Isomeric SMILESCC(=O)C1=CSCCN1
Average Molecular Weight143.207
Monoisotopic Molecular Weight143.040484605
Classification
Description belongs to the class of organic compounds known as 1,4-thiazines. These are organic compounds containing 1,4-thiazine, a six-member ring with a nitrogen and a sulfur atoms in ring positions 1 and 4 respectively, as well as two double bonds.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiazines
Sub Class1,4-thiazines
Direct Parent1,4-thiazines
Alternative Parents
Substituents
  • Para-thiazine
  • Vinylogous thioester
  • Alpha-aminoketone
  • Ketone
  • Thioenolether
  • Secondary aliphatic amine
  • Enamine
  • Azacycle
  • Secondary amine
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Amine
  • Organic oxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointMp 171-172° (as hydrochloride)DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udl-8900000000-5be49bf0f67c13687f95JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-5096afc8102b9e917ebaJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f96-6900000000-c8fc588b40c10a1ee027JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k9t-9400000000-b7d234a424d38d0387b1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-2900000000-a28d31ad7a4bdcf153a4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00lu-9300000000-7a3adda6de1e2d521721JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-5c2e2aa353f2bd20f1eeJSpectraViewer
ChemSpider ID459257
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID526853
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34882
CRC / DFC (Dictionary of Food Compounds) IDJCO56-T:JCO56-T
EAFUS ID32
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1583971
SuperScent IDNot Available
Wikipedia IDNot Available
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
nutty
  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.
roasted
  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