ChemFOnt: Showing chemical card for 3-Acetyl-1,2-dithiolane (CFc000021118)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:12:48 UTC

Chemfont ID

CFc000021118

Molecule Identification

Common Name

3-Acetyl-1,2-dithiolane

Definition

3-Acetyl-1,2-dithiolane is produced by thermal degradation of thiamine and by Maillard reaction of cysteine. 3-Acetyl-1,2-dithiolane is a component of model meat aroma systems.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2-Dithiolane, 3-acetyl	HMDB
1-(1,2-Dithian-3-yl)ethanone	HMDB

Chemical Formula

C₅H₈OS₂

Average Molecular Weight

148.246

Monoisotopic Molecular Weight

148.001656258

IUPAC Name

1-(1,2-dithiolan-3-yl)ethan-1-one

Traditional Name

1-(1,2-dithiolan-3-yl)ethanone

CAS Registry Number

89712-89-0

SMILES

CC(=O)C1CCSS1

InChI Identifier

InChI=1S/C5H8OS2/c1-4(6)5-2-3-7-8-5/h5H,2-3H2,1H3

InChI Key

OEBJHVCWENCTLE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-dithiolanes. These are organic compounds containing a 1,2-dithiolane ring. 1,2-Dithiolane moiety is a 5-membered saturated aliphatic ring with three carbon atoms, and two sulfur atoms at the 1- and 2- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dithiolanes

Sub Class

1,2-dithiolanes

Direct Parent

1,2-dithiolanes

Alternative Parents

Substituents

1,2-dithiolane
Organic disulfide
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040230)
Cytoplasm (HMDB: HMDB0040230)

Source

Exogenous

Exogenous (HMDB: HMDB0040230)

Food

Food (HMDB: HMDB0040230)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040230)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.85 g/L	ALOGPS
logP	1.15	ALOGPS
logP	1.15	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	17.56	ChemAxon
pKa (Strongest Basic)	-7.6	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	1	ChemAxon
Refractivity	39.31 m³·mol⁻¹	ChemAxon
Polarizability	14.65 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

HMDB0040230

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019945

KNApSAcK ID

Not Available

Chemspider ID

457096

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

524171

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Acetyl-1,2-dithiolane (CFc000021118)

MOL for CFc000021118 (3-Acetyl-1,2-dithiolane)

3D MOL for CFc000021118 (3-Acetyl-1,2-dithiolane)

3D SDF for CFc000021118 (3-Acetyl-1,2-dithiolane)

3D-SDF for CFc000021118 (3-Acetyl-1,2-dithiolane)

PDB for CFc000021118 (3-Acetyl-1,2-dithiolane)

3D PDB for CFc000021118 (3-Acetyl-1,2-dithiolane)

SMILES for CFc000021118 (3-Acetyl-1,2-dithiolane)

INCHI for CFc000021118 (3-Acetyl-1,2-dithiolane)

Structure for CFc000021118 (3-Acetyl-1,2-dithiolane)

3D Structure for CFc000021118 (3-Acetyl-1,2-dithiolane)