ChemFOnt: Showing chemical card for 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol (CFc000018223)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:08:35 UTC

Chemfont ID

CFc000018223

Molecule Identification

Common Name

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

Definition

3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol is a flavour ingredient for roast meat, poultry, soups and baked goods.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	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

Chemical Formula

C₈H₁₈OS₂

Average Molecular Weight

194.358

Monoisotopic Molecular Weight

194.079906578

IUPAC Name

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

Traditional Name

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

CAS Registry Number

54957-02-7

SMILES

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

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

Chemical Taxonomy

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

Functional Ontology

Cellular substructure

Extracellular (HMDB: HMDB0037295)
Cytoplasm (HMDB: HMDB0037295)

Source

Exogenous

Exogenous (HMDB: HMDB0037295)

Food

Food (HMDB: HMDB0037295)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037295)

Physical Properties

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

External Links

HMDB ID

HMDB0037295

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016314

KNApSAcK ID

Not Available

Chemspider ID

55927

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62090

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol (CFc000018223)

MOL for CFc000018223 (3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol)

3D MOL for CFc000018223 (3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol)

3D SDF for CFc000018223 (3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol)

3D-SDF for CFc000018223 (3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol)

PDB for CFc000018223 (3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol)

3D PDB for CFc000018223 (3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol)

SMILES for CFc000018223 (3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol)

INCHI for CFc000018223 (3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol)

Structure for CFc000018223 (3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol)

3D Structure for CFc000018223 (3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol)