Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:49 UTC
Update Date2023-02-21 17:20:10 UTC
HMDB IDHMDB0031245
Secondary Accession Numbers
  • HMDB31245
Metabolite Identification
Common Name2-Methyl-1-propanethiol
Description2-Methyl-1-propanethiol belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 2-Methyl-1-propanethiol is a cooked, mustard, and vegetable tasting compound. 2-Methyl-1-propanethiol has been detected, but not quantified in, several different foods, such as alcoholic beverages, fruits, guavas (Psidium guajava), and milk and milk products. This could make 2-methyl-1-propanethiol a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 2-Methyl-1-propanethiol.
Structure
Data?1677000010
Synonyms
ValueSource
1-IsobutanethiolHMDB
1-mercapto-2-MethylpropaneHMDB
1-MercaptoisobutaneHMDB
2-Methyl propanethiolHMDB
2-Methyl-1-propylthiolHMDB
2-Methylpropane-1-thiolHMDB
FEMA 3874HMDB
iso-C4H9SHHMDB
IsobutanethiolHMDB
Isobutyl mercaptanHMDB
Isobutyl thiolHMDB
Thioisobutyl alcoholHMDB
Chemical FormulaC4H10S
Average Molecular Weight90.187
Monoisotopic Molecular Weight90.05032101
IUPAC Name2-methylpropane-1-thiol
Traditional Name2-methyl-1-propanethiol
CAS Registry Number513-44-0
SMILES
CC(C)CS
InChI Identifier
InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3
InChI KeyBDFAOUQQXJIZDG-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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-79 °CNot Available
Boiling Point88.50 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1723 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.305 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.66 g/LALOGPS
logP2.27ALOGPS
logP1.98ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)10.18ChemAxon
pKa (Strongest Basic)-9.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity28.03 m³·mol⁻¹ChemAxon
Polarizability11.06 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+117.16431661259
DarkChem[M-H]-109.98331661259
DeepCCS[M+H]+128.42730932474
DeepCCS[M-H]-126.37130932474
DeepCCS[M-2H]-161.92830932474
DeepCCS[M+Na]+136.48530932474
AllCCS[M+H]+121.632859911
AllCCS[M+H-H2O]+117.232859911
AllCCS[M+NH4]+125.632859911
AllCCS[M+Na]+126.832859911
AllCCS[M-H]-140.132859911
AllCCS[M+Na-2H]-145.832859911
AllCCS[M+HCOO]-152.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-1-propanethiolCC(C)CS862.6Standard polar33892256
2-Methyl-1-propanethiolCC(C)CS660.5Standard non polar33892256
2-Methyl-1-propanethiolCC(C)CS682.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methyl-1-propanethiol,1TMS,isomer #1CC(C)CS[Si](C)(C)C898.2Semi standard non polar33892256
2-Methyl-1-propanethiol,1TMS,isomer #1CC(C)CS[Si](C)(C)C919.9Standard non polar33892256
2-Methyl-1-propanethiol,1TBDMS,isomer #1CC(C)CS[Si](C)(C)C(C)(C)C1129.6Semi standard non polar33892256
2-Methyl-1-propanethiol,1TBDMS,isomer #1CC(C)CS[Si](C)(C)C(C)(C)C1148.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-1-propanethiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9000000000-8fab9bff8b91c46b3a4d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-1-propanethiol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-propanethiol 10V, Positive-QTOFsplash10-0006-9000000000-eba98e9ae3e60e219a672016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-propanethiol 20V, Positive-QTOFsplash10-052f-9000000000-0e1efc2608745bb9a14c2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-propanethiol 40V, Positive-QTOFsplash10-0a4i-9000000000-f61a7418d60c20e33cf52016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-propanethiol 10V, Negative-QTOFsplash10-000i-9000000000-abe320abcfdbb6f2fc862016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-propanethiol 20V, Negative-QTOFsplash10-000i-9000000000-09e6a11f85d0c6e588b52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-propanethiol 40V, Negative-QTOFsplash10-001i-9000000000-c59463f0b57009b8859f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-propanethiol 10V, Negative-QTOFsplash10-000i-9000000000-098a4dc2ab66c2fb62562021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-propanethiol 20V, Negative-QTOFsplash10-000i-9000000000-4f2cf3ddf0efd8f1df302021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-propanethiol 40V, Negative-QTOFsplash10-000i-9000000000-3bdd3bd4d10de9bc0e8d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-propanethiol 10V, Positive-QTOFsplash10-0006-9000000000-5dbc5086d4f0a5e372c72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-propanethiol 20V, Positive-QTOFsplash10-0a4l-9000000000-c7f0da5798e322b0800b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-propanethiol 40V, Positive-QTOFsplash10-052f-9000000000-666e01d59db2a8ce9eca2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003273
KNApSAcK IDNot Available
Chemspider ID10118
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10558
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1056601
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .