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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:41:49 UTC

Update Date

2023-02-21 17:20:10 UTC

HMDB ID

HMDB0031245

Secondary Accession Numbers

HMDB31245

Metabolite Identification

Common Name

2-Methyl-1-propanethiol

Description

2-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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-Isobutanethiol	HMDB
1-mercapto-2-Methylpropane	HMDB
1-Mercaptoisobutane	HMDB
2-Methyl propanethiol	HMDB
2-Methyl-1-propylthiol	HMDB
2-Methylpropane-1-thiol	HMDB
FEMA 3874	HMDB
iso-C4H9SH	HMDB
Isobutanethiol	HMDB
Isobutyl mercaptan	HMDB
Isobutyl thiol	HMDB
Thioisobutyl alcohol	HMDB

Chemical Formula

C₄H₁₀S

Average Molecular Weight

90.187

Monoisotopic Molecular Weight

90.05032101

IUPAC Name

2-methylpropane-1-thiol

Traditional Name

2-methyl-1-propanethiol

CAS Registry Number

513-44-0

SMILES

CC(C)CS

InChI Identifier

InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3

InChI Key

BDFAOUQQXJIZDG-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.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thiols

Sub Class

Alkylthiols

Direct Parent

Alkylthiols

Alternative Parents

Hydrocarbon derivatives

Substituents

Alkylthiol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Extracellular (HMDB: HMDB0031245)
Cytoplasm (HMDB: HMDB0031245)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031245)

Source

Endogenous

Endogenous (HMDB: HMDB0031245)

Plant

Plant (HMDB: HMDB0031245)

Animal

Animal (HMDB: HMDB0031245)

Exogenous

Food

Food (HMDB: HMDB0031245)

Fruit

Tropical fruit

Guava (FooDB: FOOD00150)

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Milk and milk product

Milk and milk products (FooDB: FOOD00863)

Exogenous (HMDB: HMDB0031245)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0031245)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-79 °C	Not Available
Boiling Point	88.50 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	1723 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.305 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.66 g/L	ALOGPS
logP	2.27	ALOGPS
logP	1.98	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	10.18	ChemAxon
pKa (Strongest Basic)	-9.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	28.03 m³·mol⁻¹	ChemAxon
Polarizability	11.06 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	117.164	31661259
DarkChem	[M-H]-	109.983	31661259
DeepCCS	[M+H]+	128.427	30932474
DeepCCS	[M-H]-	126.371	30932474
DeepCCS	[M-2H]-	161.928	30932474
DeepCCS	[M+Na]+	136.485	30932474
AllCCS	[M+H]+	121.6	32859911
AllCCS	[M+H-H2O]+	117.2	32859911
AllCCS	[M+NH4]+	125.6	32859911
AllCCS	[M+Na]+	126.8	32859911
AllCCS	[M-H]-	140.1	32859911
AllCCS	[M+Na-2H]-	145.8	32859911
AllCCS	[M+HCOO]-	152.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-1-propanethiol	CC(C)CS	862.6	Standard polar	33892256
2-Methyl-1-propanethiol	CC(C)CS	660.5	Standard non polar	33892256
2-Methyl-1-propanethiol	CC(C)CS	682.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-1-propanethiol,1TMS,isomer #1	CC(C)CS[Si](C)(C)C	898.2	Semi standard non polar	33892256
2-Methyl-1-propanethiol,1TMS,isomer #1	CC(C)CS[Si](C)(C)C	919.9	Standard non polar	33892256
2-Methyl-1-propanethiol,1TBDMS,isomer #1	CC(C)CS[Si](C)(C)C(C)(C)C	1129.6	Semi standard non polar	33892256
2-Methyl-1-propanethiol,1TBDMS,isomer #1	CC(C)CS[Si](C)(C)C(C)(C)C	1148.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-1-propanethiol GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9000000000-8fab9bff8b91c46b3a4d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-1-propanethiol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-propanethiol 10V, Positive-QTOF	splash10-0006-9000000000-eba98e9ae3e60e219a67	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-propanethiol 20V, Positive-QTOF	splash10-052f-9000000000-0e1efc2608745bb9a14c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-propanethiol 40V, Positive-QTOF	splash10-0a4i-9000000000-f61a7418d60c20e33cf5	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-propanethiol 10V, Negative-QTOF	splash10-000i-9000000000-abe320abcfdbb6f2fc86	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-propanethiol 20V, Negative-QTOF	splash10-000i-9000000000-09e6a11f85d0c6e588b5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-propanethiol 40V, Negative-QTOF	splash10-001i-9000000000-c59463f0b57009b8859f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-propanethiol 10V, Negative-QTOF	splash10-000i-9000000000-098a4dc2ab66c2fb6256	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-propanethiol 20V, Negative-QTOF	splash10-000i-9000000000-4f2cf3ddf0efd8f1df30	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-propanethiol 40V, Negative-QTOF	splash10-000i-9000000000-3bdd3bd4d10de9bc0e8d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-propanethiol 10V, Positive-QTOF	splash10-0006-9000000000-5dbc5086d4f0a5e372c7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-propanethiol 20V, Positive-QTOF	splash10-0a4l-9000000000-c7f0da5798e322b0800b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-propanethiol 40V, Positive-QTOF	splash10-052f-9000000000-666e01d59db2a8ce9eca	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003273

KNApSAcK ID

Not Available

Chemspider ID

10118

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10558

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1056601

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Methyl-1-propanethiol (HMDB0031245)

MOL for HMDB0031245 (2-Methyl-1-propanethiol)

3D MOL for HMDB0031245 (2-Methyl-1-propanethiol)

3D SDF for HMDB0031245 (2-Methyl-1-propanethiol)

3D-SDF for HMDB0031245 (2-Methyl-1-propanethiol)

PDB for HMDB0031245 (2-Methyl-1-propanethiol)

3D PDB for HMDB0031245 (2-Methyl-1-propanethiol)

SMILES for HMDB0031245 (2-Methyl-1-propanethiol)

INCHI for HMDB0031245 (2-Methyl-1-propanethiol)

Structure for HMDB0031245 (2-Methyl-1-propanethiol)

3D Structure for HMDB0031245 (2-Methyl-1-propanethiol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra