ChemFOnt: Showing chemical card for (1R)-1-Amino-2-sulfanylethanesulfinic acid (CFc000222603)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:43:33 UTC

Chemfont ID

CFc000222603

Molecule Identification

Common Name

(1R)-1-Amino-2-sulfanylethanesulfinic acid

Definition

(1R)-1-Amino-2-sulfanylethanesulfinic acid belongs to the class of organic compounds known as sulfinic acids. Sulfinic acids are compounds containing a sulfinic acid functional group, with the general structure RS(=O)OH (R = organyl, not H). Based on a literature review a significant number of articles have been published on (1R)-1-Amino-2-sulfanylethanesulfinic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(1R)-1-Amino-2-sulfanylethanesulfinate	Generator
(1R)-1-Amino-2-sulphanylethanesulphinate	Generator
(1R)-1-Amino-2-sulphanylethanesulphinic acid	Generator

Chemical Formula

C₂H₇NO₂S₂

Average Molecular Weight

141.2

Monoisotopic Molecular Weight

140.991820817

IUPAC Name

1-amino-2-sulfanylethane-1-sulfinic acid

Traditional Name

1-amino-2-sulfanylethanesulfinic acid

CAS Registry Number

Not Available

SMILES

NC(CS)S(O)=O

InChI Identifier

InChI=1S/C2H7NO2S2/c3-2(1-6)7(4)5/h2,6H,1,3H2,(H,4,5)

InChI Key

QDYOZKNUWCMVJZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfinic acids. Sulfinic acids are compounds containing a sulfinic acid functional group, with the general structure RS(=O)OH (R = organyl, not H).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Sulfinic acids and derivatives

Sub Class

Sulfinic acids

Direct Parent

Sulfinic acids

Alternative Parents

Substituents

Sulfinic acid
Alkanesulfinic acid
Alkanesulfinic acid or derivatives
Alkylthiol
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
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	20.7 g/L	ALOGPS
logP	-0.47	ALOGPS
logP	-2.2	ChemAxon
logS	-0.83	ALOGPS
pKa (Strongest Acidic)	0.086	ChemAxon
pKa (Strongest Basic)	8.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	30.83 m³·mol⁻¹	ChemAxon
Polarizability	12.96 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

HMDB0242353

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10654588

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17841242

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (1R)-1-Amino-2-sulfanylethanesulfinic acid (CFc000222603)

MOL for CFc000222603 ((1R)-1-Amino-2-sulfanylethanesulfinic acid)

3D MOL for CFc000222603 ((1R)-1-Amino-2-sulfanylethanesulfinic acid)

3D SDF for CFc000222603 ((1R)-1-Amino-2-sulfanylethanesulfinic acid)

3D-SDF for CFc000222603 ((1R)-1-Amino-2-sulfanylethanesulfinic acid)

PDB for CFc000222603 ((1R)-1-Amino-2-sulfanylethanesulfinic acid)

3D PDB for CFc000222603 ((1R)-1-Amino-2-sulfanylethanesulfinic acid)

SMILES for CFc000222603 ((1R)-1-Amino-2-sulfanylethanesulfinic acid)

INCHI for CFc000222603 ((1R)-1-Amino-2-sulfanylethanesulfinic acid)

Structure for CFc000222603 ((1R)-1-Amino-2-sulfanylethanesulfinic acid)

3D Structure for CFc000222603 ((1R)-1-Amino-2-sulfanylethanesulfinic acid)