Basic information
- CAS
41467-26-9- Standard SMILES
CSC(=CC(=O)c1ccc(Cl)cc1)SC- InChIKey
GPYHXBMRTUGLQA-UHFFFAOYSA-N- Molecular formula
- C11H11ClOS2
- Average molar mass
- 258.8 g/mol
- Monoisotopic mass
- 257.99398465
Names & identifiers
- Preferred name
- 1-(4-Chlorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
- IUPAC
- 1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
- English name
- 1-(4-Chloro-phenyl)-3,3-bis-methylsulfanyl-propenone
- Molecular formula
- C11H11ClOS2
- Molecular weight
- 258.79
Names & synonyms
41467-26-91-(4-chlorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-oneDTXSID70384541RefChem:225022DTXCID403355651-(4-Chloro-phenyl)-3,3-bis-methylsulfanyl-propenoneMFCD001220081-(4-chlorophenyl)-3,3-bis(methylthio)prop-2-en-1-one1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)-2-propen-1-oneHMS1662J03SCHEMBL62181382-Propen-1-one,1-(4-chlorophenyl)-3,3-bis(methylthio)-
Show more names
2-Propen-1-one, 1-(4-chlorophenyl)-3,3-bis(methylthio)-
GPYHXBMRTUGLQA-UHFFFAOYSA-NCCG-42257AKOS016034317GS-1938EN 00099SY568633NS000174341-(4-Chlorophenyl)-3,3-bis-methylsulfanylpropenone
Database identifiers
- CAS
41467-26-9- PubChem CID
- 2807379
- DTXSID
DTXSID70384541- Nikkaji
- J1.092.057D
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 67.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 239
Physicochemical properties
- Melting point
- 109.7 °C · 109.7 °C
- Boiling point
- 376.4 · 376.4±42.0 °C(Predicted)
- Density
- 1.269 · 1.269±0.06 g/cm3(Predicted)
Chemistry & industry
Suppliers5 total
Carbone Scientific CO., LTD[email protected]
Anthem Pharmaceutical Research LLC[email protected]
MATRIX[email protected]
PARAGOS[email protected]
3B Scientific Corporation[email protected]
Related reactions
1 records
Compound notes
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