Showing Compound 3-Methyl-2-butanethiol (FDB015034)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:36 UTC

Update date

2019-11-26 03:11:08 UTC

Primary ID

FDB015034

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Methyl-2-butanethiol

Description

3-Methyl-2-butanethiol 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-butanethiol is a beefy, meaty, and repulsive tasting compound. Based on a literature review a significant number of articles have been published on 3-Methyl-2-butanethiol.

CAS Number

2084-18-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1,2-Dimethylpropyl hydrosulfide	HMDB
3-Methyl-2-butylthiol	HMDB
3-Methylbutane-2-thiol	HMDB
FEMA 3304	HMDB
2-Butanethiol, 3-methyl-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.61 g/L	ALOGPS
logP	2.56	ALOGPS
logP	2.29	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	10.07	ChemAxon
pKa (Strongest Basic)	-9.7	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	32.5 m³·mol⁻¹	ChemAxon
Polarizability	12.86 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

Chemical Formula

C5H12S

IUPAC name

3-methylbutane-2-thiol

InChI Identifier

InChI=1S/C5H12S/c1-4(2)5(3)6/h4-6H,1-3H3

InChI Key

BFLXFRNPNMTTAA-UHFFFAOYSA-N

Isomeric SMILES

CC(C)C(C)S

Average Molecular Weight

104.214

Monoisotopic Molecular Weight

104.065971074

Classification

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

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Bp 109.8° (118°)	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d204 0.84	DFC
Refractive Index	n20D 1.4446	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	3-Methyl-2-butanethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-024l-9000000000-a76489a10fcbe1e1f680	Spectrum
Predicted GC-MS	3-Methyl-2-butanethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Methyl-2-butanethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-6900000000-2b7a1e54d0cf5fb5d8df	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-4900000000-7027a87fd118e43caff6	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-059f-9000000000-f62e62ba3074971477e0	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0uxr-9800000000-0b55d9fa62b2a80c429c	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uxr-6900000000-13e6166d6462c073c652	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001r-9100000000-cc049c5c8da26d14fd3d	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9100000000-4d3382d4af4380517851	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-9100000000-1319bd0fc9b1cc269783	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-b3b12a4b725d1ec54070	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-0a4d8d3d934a27cd2d10	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-fbe9b24dd505d8953be2	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-942ac689538269d6ca7b	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

453431

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

519823

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36180

CRC / DFC (Dictionary of Food Compounds) ID

JXY33-Z:JXY33-Z

EAFUS ID

2267

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1032251

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
repulsive	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
beefy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
meaty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.