1-isocyano-4-(methylsulfanyl)benzene

• ChemBase ID: 78497
• Molecular Formular: C8H7NS
• Molecular Mass: 149.21288
• Monoisotopic Mass: 149.02992023
• SMILES: [N+](#[C-])c1ccc(cc1)SC
• Canonical SMILES: CSc1ccc(cc1)[N+]#[C-]
• InChI: InChI=1S/C8H7NS/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,2H3
• InChIKey: YXRRUVNTLJYSHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyano-4-(methylsulfanyl)benzene
• IUPAC Traditional name: 1-isocyano-4-(methylsulfanyl)benzene
• Synonyms: 4-(Methylthio)phenylisocyanide

Database IDs

• MDL Number: MFCD06740470
• PubChem SID: 162043263
• PubChem CID: 2761388

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.3277666
• LogD (pH = 7.4): 0.3277666
• Log P: 0.3277666
• Molar Refractivity: 52.6983 cm^3
• Polarizability: 17.373884 Å^3
• Polar Surface Area: 4.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 16.629297