ChemFOnt: Showing chemical card for 2-Thioxothiazolidine-4-carboxylic acid (CFc000281318)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:32:35 UTC

Chemfont ID

CFc000281318

Molecule Identification

Common Name

2-Thioxothiazolidine-4-carboxylic acid

Definition

2-thioxothiazolidine-4-carboxylic acid is a member of the class of compounds known as thiolane-2-thiones. Thiolane-2-thiones are organic heterocyclic compounds containing a thiolane ring that carries a thione group at the 2-position. Thiolane is a five-membered saturated aliphatic ring made up of one sulfur atom and four carbon atoms. 2-thioxothiazolidine-4-carboxylic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 2-thioxothiazolidine-4-carboxylic acid can be found in radish, which makes 2-thioxothiazolidine-4-carboxylic acid a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Sulfanylidenethiolane-3-carboxylate	Generator
5-Sulphanylidenethiolane-3-carboxylate	Generator
5-Sulphanylidenethiolane-3-carboxylic acid	Generator
2-Thioxothiazolidine-4-carboxylate	Generator

Chemical Formula

C₅H₆O₂S₂

Average Molecular Weight

162.23

Monoisotopic Molecular Weight

161.980920816

IUPAC Name

5-sulfanylidenethiolane-3-carboxylic acid

Traditional Name

5-sulfanylidenethiolane-3-carboxylic acid

CAS Registry Number

None

SMILES

OC(=O)C1CSC(=S)C1

InChI Identifier

InChI=1S/C5H6O2S2/c6-5(7)3-1-4(8)9-2-3/h3H,1-2H2,(H,6,7)

InChI Key

NLNFPVLIHKVQGW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thiolane-2-thiones. These are organic heterocyclic compounds containing a thiolane ring that carries a thione group at the 2-position. Thiolane is a five-membered saturated aliphatic ring made up of one sulfur atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thiolanes

Sub Class

Thiolane-2-thiones

Direct Parent

Thiolane-2-thiones

Alternative Parents

Substituents

Thiolane-2-thione
Carbodithiolactone
Dithiocarboxylic acid ester
Dithiocarboxylic acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0301802)

Food

Vegetable

Root vegetable

Radish (FooDB: FOOD00153)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.7 g/L	ALOGPS
logP	0.34	ALOGPS
logP	1.07	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	4.39	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	40.73 m³·mol⁻¹	ChemAxon
Polarizability	15.39 Å³	ChemAxon
Number of Rings	1	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

HMDB0301802

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001426

KNApSAcK ID

Not Available

Chemspider ID

13914640

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18971349

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Thioxothiazolidine-4-carboxylic acid (CFc000281318)

MOL for CFc000281318 (2-Thioxothiazolidine-4-carboxylic acid)

3D MOL for CFc000281318 (2-Thioxothiazolidine-4-carboxylic acid)

3D SDF for CFc000281318 (2-Thioxothiazolidine-4-carboxylic acid)

3D-SDF for CFc000281318 (2-Thioxothiazolidine-4-carboxylic acid)

PDB for CFc000281318 (2-Thioxothiazolidine-4-carboxylic acid)

3D PDB for CFc000281318 (2-Thioxothiazolidine-4-carboxylic acid)

SMILES for CFc000281318 (2-Thioxothiazolidine-4-carboxylic acid)

INCHI for CFc000281318 (2-Thioxothiazolidine-4-carboxylic acid)

Structure for CFc000281318 (2-Thioxothiazolidine-4-carboxylic acid)

3D Structure for CFc000281318 (2-Thioxothiazolidine-4-carboxylic acid)