ChemFOnt: Showing chemical card for 3-Methyl-2-cyclopentene-1-thione (CFc000281691)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:19 UTC

Chemfont ID

CFc000281691

Molecule Identification

Common Name

3-Methyl-2-cyclopentene-1-thione

Definition

3-methyl-2-cyclopentene-1-thione is a member of the class of compounds known as thioketones. Thioketones are compounds in which the oxygen of a ketone has been replaced by divalent sulfur R2C=S ( R not H ). Thioketones that have an alpha-hydrogen interconvert with Thioenols. Moreover, they interconvert with thioaldehydes. 3-methyl-2-cyclopentene-1-thione is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 3-methyl-2-cyclopentene-1-thione can be found in soft-necked garlic, which makes 3-methyl-2-cyclopentene-1-thione a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₈S

Average Molecular Weight

112.19

Monoisotopic Molecular Weight

112.034671432

IUPAC Name

3-methylcyclopent-2-ene-1-thione

Traditional Name

3-methylcyclopent-2-ene-1-thione

CAS Registry Number

None

SMILES

CC1=CC(=S)CC1

InChI Identifier

InChI=1S/C6H8S/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3

InChI Key

JBWUENDATZQNBX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thioketones. Thioketones are compounds in which the oxygen of a ketone has been replaced by divalent sulfur R2C=S ( R not H ). Thioketones that have an alpha-hydrogen interconvert with Thioenols. Moreover, they interconvert with thioaldehydes.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thiocarbonyl compounds

Sub Class

Thioketones

Direct Parent

Thioketones

Alternative Parents

Hydrocarbon derivatives

Substituents

Thioketone
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302175)

Food

Herb and spice

Herb

Soft-necked garlic (FooDB: FOOD00850)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.15 g/L	ALOGPS
logP	1.16	ALOGPS
logP	2.17	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	19.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	37.01 m³·mol⁻¹	ChemAxon
Polarizability	12.91 Å³	ChemAxon
Number of Rings	1	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

HMDB0302175

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003547

KNApSAcK ID

Not Available

Chemspider ID

23253950

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14252428

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Methyl-2-cyclopentene-1-thione (CFc000281691)

MOL for CFc000281691 (3-Methyl-2-cyclopentene-1-thione)

3D MOL for CFc000281691 (3-Methyl-2-cyclopentene-1-thione)

3D SDF for CFc000281691 (3-Methyl-2-cyclopentene-1-thione)

3D-SDF for CFc000281691 (3-Methyl-2-cyclopentene-1-thione)

PDB for CFc000281691 (3-Methyl-2-cyclopentene-1-thione)

3D PDB for CFc000281691 (3-Methyl-2-cyclopentene-1-thione)

SMILES for CFc000281691 (3-Methyl-2-cyclopentene-1-thione)

INCHI for CFc000281691 (3-Methyl-2-cyclopentene-1-thione)

Structure for CFc000281691 (3-Methyl-2-cyclopentene-1-thione)

3D Structure for CFc000281691 (3-Methyl-2-cyclopentene-1-thione)