Showing Compound 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol (FDB016314)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:22 UTC

Update date

2015-07-20 23:28:39 UTC

Primary ID

FDB016314

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol

Description

3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol is a burnt, fatty, and meaty tasting compound. Based on a literature review very few articles have been published on 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol.

CAS Number

54957-02-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
3-((2-mercapto-1-Methylpropyl)thio)-2-butanol	HMDB
a-Methyl-b-mercaptopropyl-a'-methyl-b'-hydroxypropyl sulfide	HMDB
FEMA 3509	HMDB
3-[(3-Sulphanylbutan-2-yl)sulphanyl]butan-2-ol	Generator
2-Butanol, 3-((2-mercapto-1-methylpropyl)thio)-	biospider
3-((2-Mercapto-1-methylpropyl)thio)-2-butanol	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	2.35	ALOGPS
logP	2.01	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.98	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	55.66 m³·mol⁻¹	ChemAxon
Polarizability	22.49 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C8H18OS2

IUPAC name

3-[(3-sulfanylbutan-2-yl)sulfanyl]butan-2-ol

InChI Identifier

InChI=1S/C8H18OS2/c1-5(9)7(3)11-8(4)6(2)10/h5-10H,1-4H3

InChI Key

PHLKBLKTWMSFGF-UHFFFAOYSA-N

Isomeric SMILES

CC(O)C(C)SC(C)C(C)S

Average Molecular Weight

194.358

Monoisotopic Molecular Weight

194.079906578

Classification

Description

Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Substituents

Secondary alcohol
Dialkylthioether
Sulfenyl compound
Thioether
Alkylthiol
Hydrocarbon derivative
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

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	Bp0.4 85-88°	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	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-007a-9500000000-d98ee8776d1b993babcb	Spectrum
Predicted GC-MS	3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-9410000000-bc54580dfb02723138f8	Spectrum
Predicted GC-MS	3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol, 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	splash10-00bj-4900000000-58c65fa6aca468adbb63	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0092-3900000000-06e1b7f5986a46217a3f	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-9300000000-f51a49455fb1622049ac	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052f-2900000000-ed5664f0b8ebcc0c19c1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9600000000-17095c978f0c673290ee	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-9100000000-8b00859a11e162c61deb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0abj-4900000000-9741f6555ea53cac5923	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-059i-9200000000-baa141511b2f3e8a2cc9	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bt9-9000000000-813e3d9be361cb5bf1df	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-059i-5900000000-509fdd6154a708817fe3	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ab9-9800000000-b90112c74b26fc7375bd	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0avi-8900000000-def5285f88ff20188591	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55927

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

62090

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37295

CRC / DFC (Dictionary of Food Compounds) ID

KQM08-B:KQM08-B

EAFUS ID

2372

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

rw1036581

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
roasted	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.
burnt	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sulfurous	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.