1,3-Butanedione, 2-(1,3-dithiol-2-ylidene)-1-phenyl-
Basic information
- CAS
100673-06-1- Standard SMILES
CC(=O)C(C(=O)c1ccccc1)=C1SC=CS1- InChIKey
JNTDCBXKTLYCCL-UHFFFAOYSA-N- Molecular formula
- C13H10O2S2
- Average molar mass
- 262.4 g/mol
- Monoisotopic mass
- 262.0122219
Names & identifiers
- Preferred name
- 1,3-Butanedione, 2-(1,3-dithiol-2-ylidene)-1-phenyl-
- IUPAC
- 2-(1,3-dithiol-2-ylidene)-1-phenylbutane-1,3-dione
Names & synonyms
1,3-Butanedione, 2-(1,3-dithiol-2-ylidene)-1-phenyl-2-(1,3-Dithiol-2-ylidene)-1-phenyl-1,3-butanedione100673-06-1DTXSID70143438RefChem:218174DTXCID6065929SCHEMBL96657592-(2H-1,3-dithiol-2-ylidene)-1-phenylbutane-1,3-dione
Database identifiers
- CAS
100673-06-1- PubChem CID
- 3063397
- DTXSID
DTXSID70143438- Nikkaji
- J2.529.527G
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 84.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 380
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Compound notes
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