4-(Sulfinylamino)benzonitrile
Basic information
- CAS
52326-09-7- Standard SMILES
N#Cc1ccc(N=S=O)cc1- InChIKey
MIVBQKHQYGCXHL-UHFFFAOYSA-N- Molecular formula
- C7H4N2OS
- Average molar mass
- 164.19 g/mol
- Monoisotopic mass
- 164.00443393
Names & identifiers
- Preferred name
- 4-(Sulfinylamino)benzonitrile
- IUPAC
- 4-(sulfinylamino)benzonitrile
Names & synonyms
4-(sulfinylamino)benzonitrile52326-09-7NSC202553MIVBQKHQYGCXHL-UHFFFAOYSA-DTXSID20308151NSC-202553DS-0012624-[(Oxo-lambda~4~-sulfanylidene)amino]benzonitrileInChI=1/C7H4N2OS/c8-5-6-1-3-7(4-2-6)9-11-10/h1-4H
Database identifiers
- CAS
52326-09-7- PubChem CID
- 305545
- DTXSID
DTXSID20308151
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 54.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 218
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
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Related reactions
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Compound notes
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