ChemFOnt: Showing chemical card for (S)-Methylbutanethioic acid (CFc000042294)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:44:44 UTC

Chemfont ID

CFc000042294

Molecule Identification

Common Name

(S)-Methylbutanethioic acid

Definition

(S)-Methylbutanethioic acid belongs to the class of organic compounds known as carbothioic S-acids. These are organic acids with the general formula RCS-OH (R=H, organic group).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-2-Methylbutanethioic acid	HMDB
(S)-Methylbutanethioic acid	HMDB
2-Methylbutanethioic acid	HMDB
Methylbutanethioic acid	HMDB

Chemical Formula

C₅H₁₀OS

Average Molecular Weight

118.19

Monoisotopic Molecular Weight

118.045236116

IUPAC Name

(2S)-2-methylbutanethioic S-acid

Traditional Name

(2S)-2-methylbutanethioic S-acid

CAS Registry Number

929103-96-8

SMILES

CC[C@H](C)C(S)=O

InChI Identifier

InChI=1S/C5H10OS/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1

InChI Key

QJDRJTFSPVQEDV-BYPYZUCNSA-N

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as carbothioic s-acids. These are organic acids with the general formula RCS-OH (R=H, organic group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carbothioic S-acids

Sub Class

Not Available

Direct Parent

Carbothioic S-acids

Alternative Parents

Substituents

Carbothioic s-acid
Carbodithioic acid
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Alkylthiol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0061879)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.2 g/L	ALOGPS
logP	2.51	ALOGPS
logP	1.98	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	0.59	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	32.86 m³·mol⁻¹	ChemAxon
Polarizability	12.99 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

External Links

HMDB ID

HMDB0061879

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

87203143

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (S)-Methylbutanethioic acid (CFc000042294)

MOL for CFc000042294 ((S)-Methylbutanethioic acid)

3D MOL for CFc000042294 ((S)-Methylbutanethioic acid)

3D SDF for CFc000042294 ((S)-Methylbutanethioic acid)

3D-SDF for CFc000042294 ((S)-Methylbutanethioic acid)

PDB for CFc000042294 ((S)-Methylbutanethioic acid)

3D PDB for CFc000042294 ((S)-Methylbutanethioic acid)

SMILES for CFc000042294 ((S)-Methylbutanethioic acid)

INCHI for CFc000042294 ((S)-Methylbutanethioic acid)

Structure for CFc000042294 ((S)-Methylbutanethioic acid)

3D Structure for CFc000042294 ((S)-Methylbutanethioic acid)