ChemFOnt: Showing chemical card for 3-(oxiran-2-yl)-N,3-bis(sulfooxy)propanimidothioic acid (CFc000150600)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:33:21 UTC

Chemfont ID

CFc000150600

Molecule Identification

Common Name

3-(oxiran-2-yl)-N,3-bis(sulfooxy)propanimidothioic acid

Definition

Based on a literature review very few articles have been published on 3-(oxiran-2-yl)-N,3-bis(sulfooxy)propanimidothioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(Oxiran-2-yl)-N,3-bis(sulfooxy)propanimidothioate	Generator
3-(Oxiran-2-yl)-N,3-bis(sulphooxy)propanimidothioate	Generator
3-(Oxiran-2-yl)-N,3-bis(sulphooxy)propanimidothioic acid	Generator

Chemical Formula

C₅H₉NO₉S₃

Average Molecular Weight

323.31

Monoisotopic Molecular Weight

322.943944396

IUPAC Name

3-(oxiran-2-yl)-N,3-bis(sulfooxy)propanimidothioic acid

Traditional Name

3-(oxiran-2-yl)-N,3-bis(sulfooxy)propanimidothioic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)ON=C(S)CC(OS(O)(=O)=O)C1CO1

InChI Identifier

InChI=1S/C5H9NO9S3/c7-17(8,9)14-3(4-2-13-4)1-5(16)6-15-18(10,11)12/h3-4H,1-2H2,(H,6,16)(H,7,8,9)(H,10,11,12)

InChI Key

NCTWFAWJOBZLHE-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.5 g/L	ALOGPS
logP	-2	ALOGPS
logP	-4.3	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-3.8	ChemAxon
pKa (Strongest Basic)	-0.3	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	152.09 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	57.68 m³·mol⁻¹	ChemAxon
Polarizability	25.89 Å³	ChemAxon
Number of Rings	1	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

HMDB0170192

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(oxiran-2-yl)-N,3-bis(sulfooxy)propanimidothioic acid (CFc000150600)

MOL for CFc000150600 (3-(oxiran-2-yl)-N,3-bis(sulfooxy)propanimidothioic acid)

3D MOL for CFc000150600 (3-(oxiran-2-yl)-N,3-bis(sulfooxy)propanimidothioic acid)

3D SDF for CFc000150600 (3-(oxiran-2-yl)-N,3-bis(sulfooxy)propanimidothioic acid)

3D-SDF for CFc000150600 (3-(oxiran-2-yl)-N,3-bis(sulfooxy)propanimidothioic acid)

PDB for CFc000150600 (3-(oxiran-2-yl)-N,3-bis(sulfooxy)propanimidothioic acid)

3D PDB for CFc000150600 (3-(oxiran-2-yl)-N,3-bis(sulfooxy)propanimidothioic acid)

SMILES for CFc000150600 (3-(oxiran-2-yl)-N,3-bis(sulfooxy)propanimidothioic acid)

INCHI for CFc000150600 (3-(oxiran-2-yl)-N,3-bis(sulfooxy)propanimidothioic acid)

Structure for CFc000150600 (3-(oxiran-2-yl)-N,3-bis(sulfooxy)propanimidothioic acid)

3D Structure for CFc000150600 (3-(oxiran-2-yl)-N,3-bis(sulfooxy)propanimidothioic acid)