ChemFOnt: Showing chemical card for (E)-1-Propene-1-sulfenic acid (CFc000012821)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:01:01 UTC

Chemfont ID

CFc000012821

Molecule Identification

Common Name

(E)-1-Propene-1-sulfenic acid

Definition

(E)-1-Propene-1-sulfenic acid is found in onion-family vegetables. (E)-1-Propene-1-sulfenic acid is present in onion (Allium cepa

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(e)-1-Propene-1-sulfenate	Generator
(e)-1-Propene-1-sulphenate	Generator
(e)-1-Propene-1-sulphenic acid	Generator
1-Propenylsulfenic acid	Generator
1-Propenylsulphenate	Generator
1-Propenylsulphenic acid	Generator

Chemical Formula

C₃H₆OS

Average Molecular Weight

90.144

Monoisotopic Molecular Weight

90.013935504

IUPAC Name

(1E)-prop-1-ene-1-SO-thioperoxol

Traditional Name

(1E)-prop-1-ene-1-SO-thioperoxol

CAS Registry Number

None

SMILES

C\C=C\SO

InChI Identifier

InChI=1S/C3H6OS/c1-2-3-5-4/h2-4H,1H3/b3-2+

InChI Key

MJPOWQTYEJVYKF-NSCUHMNNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfenyl compounds. These are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl).

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Sulfenyl compounds

Sub Class

Not Available

Direct Parent

Sulfenyl compounds

Alternative Parents

Substituents

Sulfenyl compound
So-thioperoxol
Organic oxygen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031636)
Cytoplasm (HMDB: HMDB0031636)

Source

Exogenous

Exogenous (HMDB: HMDB0031636)

Food

Herb and spice

Herb

Welsh onion (FooDB: FOOD00241)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Endogenous

Endogenous (HMDB: HMDB0031636)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	59 g/L	ALOGPS
logP	0.71	ALOGPS
logP	1.19	ChemAxon
logS	-0.18	ALOGPS
pKa (Strongest Acidic)	13.95	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	25.51 m³·mol⁻¹	ChemAxon
Polarizability	9.27 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0031636

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008284

KNApSAcK ID

Not Available

Chemspider ID

15421666

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20371837

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (E)-1-Propene-1-sulfenic acid (CFc000012821)

MOL for CFc000012821 ((E)-1-Propene-1-sulfenic acid)

3D MOL for CFc000012821 ((E)-1-Propene-1-sulfenic acid)

3D SDF for CFc000012821 ((E)-1-Propene-1-sulfenic acid)

3D-SDF for CFc000012821 ((E)-1-Propene-1-sulfenic acid)

PDB for CFc000012821 ((E)-1-Propene-1-sulfenic acid)

3D PDB for CFc000012821 ((E)-1-Propene-1-sulfenic acid)

SMILES for CFc000012821 ((E)-1-Propene-1-sulfenic acid)

INCHI for CFc000012821 ((E)-1-Propene-1-sulfenic acid)

Structure for CFc000012821 ((E)-1-Propene-1-sulfenic acid)

3D Structure for CFc000012821 ((E)-1-Propene-1-sulfenic acid)