Basic information
- CAS
63690-22-2- Standard SMILES
CC1=CC(=S)SSC(c2ccccc2)=C1- InChIKey
YFMMVIZCEJDSLW-UHFFFAOYSA-N- Molecular formula
- C12H10S3
- Average molar mass
- 250.4 g/mol
- Monoisotopic mass
- 249.99446384
Names & identifiers
- Preferred name
- 3H-1,2-Dithiepin-3-thione, 5-methyl-7-phenyl-
- IUPAC
- 5-methyl-7-phenyldithiepine-3-thione
- English name
- 5-Methyl-7-phenyl-3H-1,2-dithiepin-3-thione
- Molecular formula
- C12H10S3
- Molecular weight
- 250.4
Names & synonyms
5-Methyl-7-phenyl-3H-1,2-dithiepin-3-thione63690-22-23H-1,2-DITHIEPIN-3-THIONE, 5-METHYL-7-PHENYL-DTXSID40213091RefChem:283019DTXCID401355825-methyl-7-phenyl-3H-1,2-dithiepine-3-thioneDB-219572
Database identifiers
- CAS
63690-22-2- PubChem CID
- 44597
- DTXSID
DTXSID40213091- Nikkaji
- J87.582A
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 82.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 309
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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