(phenylsulfanyl)formonitrile

• ChemBase ID: 254976
• Molecular Formular: C7H5NS
• Molecular Mass: 135.1863
• Monoisotopic Mass: 135.01427017
• SMILES: C(#N)Sc1ccccc1
• Canonical SMILES: N#CSc1ccccc1
• InChI: InChI=1S/C7H5NS/c8-6-9-7-4-2-1-3-5-7/h1-5H
• InChIKey: YXCDJKQYFBEAOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (phenylsulfanyl)formonitrile
• IUPAC Traditional name: phenylthiocyanate
• Synonyms: phenyl thiocyanate

Database IDs

• CAS Number: 5285-87-0
• MDL Number: MFCD00040189
• PubChem SID: 164310886
• PubChem CID: 21357

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2706456
• LogD (pH = 7.4): 2.2706456
• Log P: 2.2706456
• Molar Refractivity: 39.9234 cm^3
• Polarizability: 15.075797 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.555

Product Information

• Purity: 95%