6-amino-4-(4-chlorophenyl)-2,2-dimethyl-4H-1,3-dithiin-5-carbonitrile
Basic information
- CAS
94639-05-1- Standard SMILES
CC1(C)SC(N)=C(C#N)C(c2ccc(Cl)cc2)S1- InChIKey
WQZDOUWHVOTNOT-UHFFFAOYSA-N- Molecular formula
- C13H13ClN2S2
- Average molar mass
- 296.8 g/mol
- Monoisotopic mass
- 296.0208685
Names & identifiers
- Preferred name
- 6-amino-4-(4-chlorophenyl)-2,2-dimethyl-4H-1,3-dithiin-5-carbonitrile
- IUPAC
- 6-amino-4-(4-chlorophenyl)-2,2-dimethyl-4H-1,3-dithiine-5-carbonitrile
Names & synonyms
ST5100138294639-05-1DTXSID10405380AKOS0243674466-amino-4-(4-chlorophenyl)-2,2-dimethyl-4H-1,3-dithiin-5-carbonitrile6-Amino-4-(4-chlorophenyl)-2,2-dimethyl-2H,4H-1,3-dithiine-5-carbonitrile
Database identifiers
- CAS
94639-05-1- PubChem CID
- 4667965
- DTXSID
DTXSID10405380
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 402
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…