Showing Compound Card for 3-Methyl-2-butene-1-thiol (CDB006409)

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Record Information
Version1.0
Created at2023-12-11 23:27:44 UTC
Updated at2023-12-11 23:42:13 UTC
CannabisDB IDCDB006409
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name3-Methyl-2-butene-1-thiol
Description3-Methyl-2-butene-1-thiol belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 3-Methyl-2-butene-1-thiol is an amine, leek, and onion tasting compound. 3-Methyl-2-butene-1-thiol has been detected, but not quantified in, several different foods, such as alcoholic beverages, arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 3-methyl-2-butene-1-thiol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3-Methyl-2-butene-1-thiol.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-Methyl-2-buten-1-thiolHMDB
3-Methyl-2-butenethiolHMDB
3-Methyl-but-2-ene-1-thiolHMDB
4-mercapto-2-Methyl-2-buteneHMDB
Dimethylallyl mercaptanHMDB
FEMA 3896HMDB
Prenyl mercaptanHMDB
PrenylthiolHMDB
3-Methyl-2-butene-1-thiolMeSH
Chemical FormulaC5H10S
Average Molecular Weight102.198
Monoisotopic Molecular Weight102.05032101
IUPAC Name3-methylbut-2-ene-1-thiol
Traditional Name3-methylbut-2-ene-1-thiol
CAS Registry NumberNot Available
SMILES
CC(C)=CCS
InChI Identifier
InChI=1S/C5H10S/c1-5(2)3-4-6/h3,6H,4H2,1-2H3
InChI KeyGYDPOKGOQFTYGW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiols
Sub ClassAlkylthiols
Direct ParentAlkylthiols
Alternative Parents
Substituents
  • Alkylthiol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.15ALOGPS
logP2.09ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)10ChemAxon
pKa (Strongest Basic)-9.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity33.41 m³·mol⁻¹ChemAxon
Polarizability12.5 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-Methyl-2-butene-1-thiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00kf-9000000000-b8d68df2dd8ebd980ea6Spectrum
Predicted GC-MS3-Methyl-2-butene-1-thiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-3900000000-eb8cb9c86fc67e8f5fcf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxr-9600000000-19cd0b9e0780a47978e62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1003-9000000000-e0c5f1873d7ec6b848ca2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uxr-9800000000-890a5f7f807914286b282016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-9800000000-3367fcceec2f4f5d1d4f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-c34255bbb1eff5caa3372016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9200000000-7ca2e2efb4dd1a30d6972021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-b27ca0a4c7da291166242021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-38cfec5c59e93aa995f32021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ue9-8900000000-90b59f0c59afcdc4635c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-942ac689538269d6ca7b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-942ac689538269d6ca7b2021-09-24View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0031529
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008136
KNApSAcK IDNot Available
Chemspider ID129292
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound146586
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available