ALLYL MERCAPTAN (CHEM004658)

Record Information
Version1.0
Creation Date2016-05-19 01:53:24 UTC
Update Date2026-08-22 13:31:26 UTC
Accession NumberCHEM004658
Identification
Common NameALLYL MERCAPTAN
ClassSmall Molecule
Description
2-Propene-1-thiol is found in chives. 2-Propene-1-thiol is a component of onion flavour (Allium cepa) and other Allium species 2-Propene-1-thiol is a flavouring ingredient. Potential nutriceutica
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Propenyl mercaptanHMDB
2-Propenyl-1-thiolHMDB
3-MercaptopropeneHMDB
Allyl mercaptanHMDB
Allyl sulfhydrateHMDB
Allyl thioalcoholHMDB
AllylthiolHMDB
CH2=CHCH2SHHMDB
FEMA 2035HMDB
Chemical FormulaC3H6S
Average Molecular Mass74.145 g/mol
Monoisotopic Mass74.019 g/mol
CAS Registry Number870-23-5
IUPAC Nameprop-2-ene-1-thiol
Traditional Nameallyl mercaptan
SMILESSCC=C
InChI IdentifierInChI=1S/C3H6S/c1-2-3-4/h2,4H,1,3H2
InChI KeyULIKDJVNUXNQHS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassAllyl sulfur compounds
Sub ClassNot Available
Direct ParentAllyl sulfur compounds
Alternative Parents
Substituents
  • Allyl sulfur compound
  • Alkylthiol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.94 g/LALOGPS
logP1.42ALOGPS
logP1.46ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)10ChemAxon
pKa (Strongest Basic)-9.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity23.45 m³·mol⁻¹ChemAxon
Polarizability8.36 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0031635
FooDB IDFDB008283
Phenol Explorer IDNot Available
KNApSAcK IDC00054007
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID13836713
ChEBI IDNot Available
PubChem Compound ID13367
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.