Record Information
Version1.0
Creation date2010-04-08 22:14:21 UTC
Update date2018-05-29 01:41:58 UTC
Primary IDFDB019433
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-(Methylthio)-1-hexanethiol
Description1-(Methylthio)-1-hexanethiol, also known as 1-(methylsulphanyl)hexane-1-thiol, belongs to the class of organic compounds known as hemiacetals. Hemiacetals are compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen ). Based on a literature review very few articles have been published on 1-(Methylthio)-1-hexanethiol.
CAS Number53897-65-7
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.05 g/LALOGPS
logP3.74ALOGPS
logP3.6ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)9.56ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity49.43 m³·mol⁻¹ChemAxon
Polarizability20.13 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H16S2
IUPAC name1-(methylsulfanyl)hexane-1-thiol
InChI IdentifierInChI=1S/C7H16S2/c1-3-4-5-6-7(8)9-2/h7-8H,3-6H2,1-2H3
InChI KeyRVLJKGCMYBJOLZ-UHFFFAOYSA-N
Isomeric SMILESCCCCCC(S)SC
Average Molecular Weight164.332
Monoisotopic Molecular Weight164.069341892
Classification
Description Belongs to the class of organic compounds known as hemiacetals. Hemiacetals are compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentHemiacetals
Alternative Parents
Substituents
  • Hemiacetal
  • Dithiohemiacetal
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Alkylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1-(Methylthio)-1-hexanethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002g-9300000000-b74bf650107a28aaf76dSpectrum
Predicted GC-MS1-(Methylthio)-1-hexanethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1900000000-d507935f65dd42502aba2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0159-7900000000-afd83bf7e908c75703752016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0597-9200000000-52317fd9ddb49e292bb62016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9400000000-06af248e655e32f2e8292016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9500000000-1986aa4d9907d8d804c72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-06d29fcd71d396cfa8702016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-5900000000-536614c1dd0e87d6de532021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-aa98585c1caa46bd6b9c2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052g-9000000000-ec099be01a4c9f08e0292021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-02wa-7900000000-36742fba261202a78da32021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-2be1bb56ed571c7b37652021-09-25View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39783
CRC / DFC (Dictionary of Food Compounds) IDLYZ90-W:LYZ90-W
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference