ContaminantDB: 2-Thioxothiazolidine-4-carboxylic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 21:15:00 UTC

Update Date

2016-11-09 01:17:46 UTC

Accession Number

CHEM023717

Identification

Common Name

2-Thioxothiazolidine-4-carboxylic acid

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical 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 Mass

162.230 g/mol

Monoisotopic Mass

161.981 g/mol

CAS Registry Number

Not Available

IUPAC Name

5-sulfanylidenethiolane-3-carboxylic acid

Traditional Name

5-sulfanylidenethiolane-3-carboxylic acid

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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1900000000-7d9bf3b566e4ae871516	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08fr-4900000000-3192ff754aa48abf781c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zgi-9500000000-7820ca4d9640bb432832	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-e2594e0d76bf3d13392f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-91625e6fba2de43885fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-31403a127f8b05e67a22	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-389a8d327d4b065c02e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-5900000000-0b4c268321be55b17f51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9200000000-86fc622fb8b56b260180	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-b4776abaa0575d1ce07c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9800000000-a6b0487481d73e22c005	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9000000000-dcfeb20e24e3458440e2	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0301802

FooDB ID

FDB001426

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

13914640

ChEBI ID

Not Available

PubChem Compound ID

18971349

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2-Thioxothiazolidine-4-carboxylic acid (CHEM023717)

Structure for CHEM023717: 2-Thioxothiazolidine-4-carboxylic acid