ChemFOnt: Showing chemical card for 1-Methylthiopentan-3-one (CFc000281882)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:42 UTC

Chemfont ID

CFc000281882

Molecule Identification

Common Name

1-Methylthiopentan-3-one

Definition

1-methylthiopentan-3-one is a member of the class of compounds known as ketones. Ketones are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 1-methylthiopentan-3-one is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 1-methylthiopentan-3-one can be found in kohlrabi, which makes 1-methylthiopentan-3-one a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₁₂OS

Average Molecular Weight

132.224

Monoisotopic Molecular Weight

132.060885696

IUPAC Name

1-(methylsulfanyl)pentan-3-one

Traditional Name

1-(methylsulfanyl)pentan-3-one

CAS Registry Number

None

SMILES

CCC(=O)CCSC

InChI Identifier

InChI=1S/C6H12OS/c1-3-6(7)4-5-8-2/h3-5H2,1-2H3

InChI Key

LEZZIANNWFYCND-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Dialkylthioether
Sulfenyl compound
Thioether
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302366)

Food

Vegetable

Cabbage

Cauliflower (FooDB: FOOD00031)

Root vegetable

Kohlrabi (FooDB: FOOD00033)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.97 g/L	ALOGPS
logP	1.83	ALOGPS
logP	1.86	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	19.32	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	37.9 m³·mol⁻¹	ChemAxon
Polarizability	15.26 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

HMDB0302366

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004301

KNApSAcK ID

Not Available

Chemspider ID

455538

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 1-Methylthiopentan-3-one (CFc000281882)

MOL for CFc000281882 (1-Methylthiopentan-3-one)

3D MOL for CFc000281882 (1-Methylthiopentan-3-one)

3D SDF for CFc000281882 (1-Methylthiopentan-3-one)

3D-SDF for CFc000281882 (1-Methylthiopentan-3-one)

PDB for CFc000281882 (1-Methylthiopentan-3-one)

3D PDB for CFc000281882 (1-Methylthiopentan-3-one)

SMILES for CFc000281882 (1-Methylthiopentan-3-one)

INCHI for CFc000281882 (1-Methylthiopentan-3-one)

Structure for CFc000281882 (1-Methylthiopentan-3-one)

3D Structure for CFc000281882 (1-Methylthiopentan-3-one)