Dita
Basic information
- CAS
36066-03-2- Standard SMILES
O=C(CSC1=NCCN1)c1ccc(Cl)c(Cl)c1- InChIKey
SETGDZSQIAXGBV-UHFFFAOYSA-N- Molecular formula
- C11H10Cl2N2OS
- Average molar mass
- 289.2 g/mol
- Monoisotopic mass
- 287.9890895
Overview
RN given refers to parent cpd; structure
Names & identifiers
- Preferred name
- Dita
- IUPAC
- 1-(3,4-dichlorophenyl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethanone
- English name
- DITA
- Molecular formula
- C11H10Cl2N2OS
- Molecular weight
- 289.18
Names & synonyms
36066-03-2DITA3',4'-Dichloro-2-(2-imidazolin-2-ylthio)acetophenoneRefChem:9205171-(3,4-Dichlorophenyl)-2-((4,5-dihydro-1H-imidazol-2-yl)thio)ethanone1-(3,4-dichlorophenyl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethanone1-(3,4-dichlorophenyl)-2-((4,5-dihydro-1H-imidazol-2-yl)thio)ethan-1-one1-(3,4-dichlorophenyl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethan-1-oneBRN 07536832-(3,4-Dichlorophenacylthio)-2-imidazolineAcetophenone, 3',4'-dichloro-2-(2-imidazolin-2-ylthio)-DTXSID80189645
Show more names
Ethanone, 1-(3,4-dichlorophenyl)-2-[(4,5-dihydro-1H-imidazol-2-yl)thio]-
Ethanone, 1-(3,4-dichlorophenyl)-2-((4,5-dihydro-1H-imidazol-2-yl)thio)-1-(3,4-Dichlorophenyl)-2-[(4,5-dihydro-1H-imidazol-2-yl)sulfanyl]ethan-1-one
Database identifiers
- CAS
36066-03-2- PubChem CID
- 36649
- DTXSID
DTXSID80189645- Nikkaji
- J392.851I
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 325
Physicochemical properties
- Boiling point
- 460.8 · 460.8±55.0 °C(Predicted)
- Density
- 1.5 · 1.50±0.1 g/cm3(Predicted)
- pka
- 8.45 · 8.45±0.40(Predicted)
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Related reactions
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Compound notes
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