ChemFOnt: Showing chemical card for 2-Hydroxybutanebis(thioic S-acid) (CFc000237653)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:11:11 UTC

Chemfont ID

CFc000237653

Molecule Identification

Common Name

2-Hydroxybutanebis(thioic S-acid)

Definition

2-hydroxybutanedithioic diS-acid 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). Based on a literature review very few articles have been published on 2-hydroxybutanedithioic diS-acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄H₆O₃S₂

Average Molecular Weight

166.21

Monoisotopic Molecular Weight

165.975836401

IUPAC Name

2-hydroxybutanedithioic diS-acid

Traditional Name

2-hydroxybutanedithioic diS-acid

CAS Registry Number

Not Available

SMILES

OC(CC(S)=O)C(S)=O

InChI Identifier

InChI=1S/C4H6O3S2/c5-2(4(7)9)1-3(6)8/h2,5H,1H2,(H,6,8)(H,7,9)

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.16 g/L	ALOGPS
logP	0.87	ALOGPS
logP	-0.087	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	0.19	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	37.7 m³·mol⁻¹	ChemAxon
Polarizability	14.8 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

HMDB0258129

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9368489

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11193418

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Hydroxybutanebis(thioic S-acid) (CFc000237653)

MOL for CFc000237653 (2-Hydroxybutanebis(thioic S-acid))

3D MOL for CFc000237653 (2-Hydroxybutanebis(thioic S-acid))

3D SDF for CFc000237653 (2-Hydroxybutanebis(thioic S-acid))

3D-SDF for CFc000237653 (2-Hydroxybutanebis(thioic S-acid))

PDB for CFc000237653 (2-Hydroxybutanebis(thioic S-acid))

3D PDB for CFc000237653 (2-Hydroxybutanebis(thioic S-acid))

SMILES for CFc000237653 (2-Hydroxybutanebis(thioic S-acid))

INCHI for CFc000237653 (2-Hydroxybutanebis(thioic S-acid))

Structure for CFc000237653 (2-Hydroxybutanebis(thioic S-acid))

3D Structure for CFc000237653 (2-Hydroxybutanebis(thioic S-acid))