Basic information
- CAS
5653-85-0- Standard SMILES
Cn1ccnc1SCC(=O)c1ccc(Cl)cc1- InChIKey
TVPWJTHNUYRPAI-UHFFFAOYSA-N- Molecular formula
- C12H11ClN2OS
- Average molar mass
- 266.75 g/mol
- Monoisotopic mass
- 266.02806165
Overview
1-(4-Chlorophenyl)-2-[(1-methyl-1H-imidazol-2-yl)thio]ethan-1-one is an aromatic ketone.
Names & identifiers
- Preferred name
- 1-(4-Chlorophenyl)-2-[(1-methyl-1h-imidazol-2-yl)thio]ethan-1-one
- IUPAC
- 1-(4-chlorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone
- English name
- 2-Acetylsuccinic acid
- Molecular formula
- C6H8O5
- Molecular weight
- 160.12
Names & synonyms
244278-78-21-(4-chlorophenyl)-2-[(1-methyl-1h-imidazol-2-yl)thio]ethan-1-one1-(4-Chlorophenyl)-2-((1-methyl-1H-imidazol-2-yl)thio)ethan-1-one1-(4-Chlorophenyl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethan-1-one5653-85-01-(4-chlorophenyl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethanoneCBMicro_007001Cambridge id 5653850SCHEMBL6203085CHEMBL1620290DTXSID50971973CHEBI:194674
Show more names
2-Acetylsuccinic acidButanedioic acid, 2-acetyl-
1-(4-chlorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanoneHMS1701F20SMSF0006670CCG-41233STK398643AKOS000601692CB09356BIM-0006754.P001
Database identifiers
- CAS
5653-85-0- PubChem CID
- 724945
- DTXSID
DTXSID50971973- ChEMBL
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 60.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 269
Physicochemical properties
- Boiling point
- 291.4 · 291.4±25.0 °C(Predicted)
- Density
- 1.4 · 1.400±0.06 g/cm3(Predicted)
- pka
- 3.38 · 3.38±0.23(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: 1-(4-Chlorophenyl)-2-[(1-methyl-1H-imidazol-2-yl)thio]ethan-1-one is an aromatic ketone.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…