ChemFOnt: Showing chemical card for 2-hydroxy-3-(methylsulfanyl)propanoic acid (CFc000154224)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:38:58 UTC

Chemfont ID

CFc000154224

Molecule Identification

Common Name

2-hydroxy-3-(methylsulfanyl)propanoic acid

Definition

2-hydroxy-3-(methylthio)propanoic acid belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn. Based on a literature review very few articles have been published on 2-hydroxy-3-(methylthio)propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-3-(methylthio)propanoate	Generator
2-Hydroxy-3-(methylsulfanyl)propanoate	Generator
2-Hydroxy-3-(methylsulphanyl)propanoate	Generator
2-Hydroxy-3-(methylsulphanyl)propanoic acid	Generator

Chemical Formula

C₄H₈O₃S

Average Molecular Weight

136.17

Monoisotopic Molecular Weight

136.019415292

IUPAC Name

2-hydroxy-3-(methylsulfanyl)propanoic acid

Traditional Name

2-hydroxy-3-(methylsulfanyl)propanoic acid

CAS Registry Number

Not Available

SMILES

CSCC(O)C(O)=O

InChI Identifier

InChI=1S/C4H8O3S/c1-8-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)

InChI Key

OEFRJRLPHLHRLE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharides

Alternative Parents

Substituents

Alpha-hydroxy acid
Hydroxy acid
Fatty acid
Monosaccharide
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Dialkylthioether
Sulfenyl compound
Thioether
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organosulfur compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	73.6 g/L	ALOGPS
logP	-0.76	ALOGPS
logP	-0.036	ChemAxon
logS	-0.27	ALOGPS
pKa (Strongest Acidic)	3.88	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	31.22 m³·mol⁻¹	ChemAxon
Polarizability	13.03 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0173816

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10750064

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15647667

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-hydroxy-3-(methylsulfanyl)propanoic acid (CFc000154224)

MOL for CFc000154224 (2-hydroxy-3-(methylsulfanyl)propanoic acid)

3D MOL for CFc000154224 (2-hydroxy-3-(methylsulfanyl)propanoic acid)

3D SDF for CFc000154224 (2-hydroxy-3-(methylsulfanyl)propanoic acid)

3D-SDF for CFc000154224 (2-hydroxy-3-(methylsulfanyl)propanoic acid)

PDB for CFc000154224 (2-hydroxy-3-(methylsulfanyl)propanoic acid)

3D PDB for CFc000154224 (2-hydroxy-3-(methylsulfanyl)propanoic acid)

SMILES for CFc000154224 (2-hydroxy-3-(methylsulfanyl)propanoic acid)

INCHI for CFc000154224 (2-hydroxy-3-(methylsulfanyl)propanoic acid)

Structure for CFc000154224 (2-hydroxy-3-(methylsulfanyl)propanoic acid)

3D Structure for CFc000154224 (2-hydroxy-3-(methylsulfanyl)propanoic acid)