Benzonitrile, 2-amino-6-(phenylthio)-
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Basic information
- CAS
123241-49-6- Standard SMILES
N#Cc1c(N)cccc1Sc1ccccc1- InChIKey
MPKFSGFZCBOCIQ-UHFFFAOYSA-N- Molecular formula
- C13H10N2S
- Average molar mass
- 226.3 g/mol
- Monoisotopic mass
- 226.0564695
Names & identifiers
- Preferred name
- Benzonitrile, 2-amino-6-(phenylthio)-
- IUPAC
- 2-amino-6-phenylsulfanylbenzonitrile
Names & synonyms
123241-49-62-amino-6-(phenylsulfanyl)benzonitrileBenzonitrile, 2-amino-6-(phenylthio)-2-Amino-6-phenylsulfanyl-benzonitrileCHEMBL52068BDBM1731SCHEMBL1772509DTXSID80333141MPKFSGFZCBOCIQ-UHFFFAOYSA-N2-Amino-6-(phenylthio)benzonitrile6-Amino-2-phenylthiobenzenecarbonitrile2-Amino-6-arylthiobenzonitrile deriv. 1a
Show more names
PD180337
Database identifiers
- CAS
123241-49-6- PubChem CID
- 486276
- DTXSID
DTXSID80333141- ChEMBL
CHEMBL52068
Properties
Computed structural propertiesFilling in
- XLogP
- 3.6
- Topological polar surface area
- 75.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 264
Related reactions
2 records
Compound notes
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