Basic information
- CAS
31816-98-5- Standard SMILES
N#CSc1ccc2c(c1)Sc1ccccc1N2- InChIKey
PEVHEVWTZJPNJL-UHFFFAOYSA-N- Molecular formula
- C13H8N2S2
- Average molar mass
- 256.4 g/mol
- Monoisotopic mass
- 256.01289061
Names & identifiers
- Preferred name
- 10H-Phenothiazin-3-yl thiocyanate
- IUPAC
- 10H-phenothiazin-3-yl thiocyanate
Names & synonyms
31816-98-510H-Phenothiazin-3-yl thiocyanate3-Thiocyanatophenothiazine3-thiocyanophenothiazineThiocyanic acid, 10H-phenothiazin-3-yl esterDTXSID60347367PEVHEVWTZJPNJL-UHFFFAOYSA-N10H-Phenothiazin-3-yl thiocyanate #
Database identifiers
- CAS
31816-98-5- PubChem CID
- 620651
- DTXSID
DTXSID60347367
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 86.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 325
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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