ChemFOnt: Showing chemical card for (1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid (CFc000222604)

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

CFc000222604

Molecule Identification

Common Name

(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid

Definition

(1R)-1-Amino-3-sulfanylpropane-1-sulfinic 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-3-sulfanylpropane-1-sulfinic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(1R)-1-Amino-3-sulfanylpropane-1-sulfinate	Generator
(1R)-1-Amino-3-sulphanylpropane-1-sulphinate	Generator
(1R)-1-Amino-3-sulphanylpropane-1-sulphinic acid	Generator

Chemical Formula

C₃H₉NO₂S₂

Average Molecular Weight

155.23

Monoisotopic Molecular Weight

155.007470882

IUPAC Name

1-amino-3-sulfanylpropane-1-sulfinic acid

Traditional Name

1-amino-3-sulfanylpropane-1-sulfinic acid

CAS Registry Number

Not Available

SMILES

NC(CCS)S(O)=O

InChI Identifier

InChI=1S/C3H9NO2S2/c4-3(1-2-7)8(5)6/h3,7H,1-2,4H2,(H,5,6)

InChI Key

JOXUBWKEJVADRL-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
Primary amine
Organosulfur compound
Organonitrogen compound
Amine
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	18.4 g/L	ALOGPS
logP	-0.27	ALOGPS
logP	-1.6	ChemAxon
logS	-0.93	ALOGPS
pKa (Strongest Acidic)	0.071	ChemAxon
pKa (Strongest Basic)	8.97	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	3	ChemAxon
Refractivity	35.01 m³·mol⁻¹	ChemAxon
Polarizability	15.03 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

HMDB0242354

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10654596

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21903950

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-3-sulfanylpropane-1-sulfinic acid (CFc000222604)

MOL for CFc000222604 ((1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid)

3D MOL for CFc000222604 ((1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid)

3D SDF for CFc000222604 ((1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid)

3D-SDF for CFc000222604 ((1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid)

PDB for CFc000222604 ((1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid)

3D PDB for CFc000222604 ((1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid)

SMILES for CFc000222604 ((1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid)

INCHI for CFc000222604 ((1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid)

Structure for CFc000222604 ((1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid)

3D Structure for CFc000222604 ((1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid)