ChemFOnt: Showing chemical card for (1E)-1-(methylthio)prop-1-ene (CFc000040313)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:41:44 UTC

Chemfont ID

CFc000040313

Molecule Identification

Common Name

(1E)-1-(methylthio)prop-1-ene

Definition

1-Propene, 1-(methylthio)-, (E)- belongs to the family of Thioethers. These are compounds containing the ester derivative of thiocarboxylic acid,with the general structure R-S-R' (R,R'=alkyl,aryl)

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(1E)-1-(Methylsulphanyl)prop-1-ene	Generator

Chemical Formula

C₄H₈S

Average Molecular Weight

88.171

Monoisotopic Molecular Weight

88.034670946

IUPAC Name

(1E)-1-(methylsulfanyl)prop-1-ene

Traditional Name

(1E)-1-(methylsulfanyl)prop-1-ene

CAS Registry Number

Not Available

SMILES

[H]\C(SC([H])([H])[H])=C(\[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C4H8S/c1-3-4-5-2/h3-4H,1-2H3/b4-3+

InChI Key

YJOGCMRDEUBRJD-ONEGZZNKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thioenol ethers. Thioenol ethers are compounds containing the enol ether functional group, with the formula R3SCR2=CR1.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Thioenol ethers

Direct Parent

Thioenol ethers

Alternative Parents

Substituents

Thioenolether
Sulfenyl compound
Hydrocarbon derivative
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

Saliva (PMID: 24421258)

Excreta

Biofluid or Excreta

Feces (PMID: 23454028)

Source

Exogenous

Exogenous (HMDB: HMDB0059843)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.62 g/L	ALOGPS
logP	1.96	ALOGPS
logP	1.73	ChemAxon
logS	-1.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	28.5 m³·mol⁻¹	ChemAxon
Polarizability	10.42 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

HMDB0059843

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

637915

PDB ID

Not Available

ChEBI ID

89721

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (1E)-1-(methylthio)prop-1-ene (CFc000040313)

MOL for CFc000040313 ((1E)-1-(methylthio)prop-1-ene)

3D MOL for CFc000040313 ((1E)-1-(methylthio)prop-1-ene)

3D SDF for CFc000040313 ((1E)-1-(methylthio)prop-1-ene)

3D-SDF for CFc000040313 ((1E)-1-(methylthio)prop-1-ene)

PDB for CFc000040313 ((1E)-1-(methylthio)prop-1-ene)

3D PDB for CFc000040313 ((1E)-1-(methylthio)prop-1-ene)

SMILES for CFc000040313 ((1E)-1-(methylthio)prop-1-ene)

INCHI for CFc000040313 ((1E)-1-(methylthio)prop-1-ene)

Structure for CFc000040313 ((1E)-1-(methylthio)prop-1-ene)

3D Structure for CFc000040313 ((1E)-1-(methylthio)prop-1-ene)