1-isocyanato-4-(methylsulfanyl)benzene

• ChemBase ID: 35934
• Molecular Formular: C8H7NOS
• Molecular Mass: 165.21228
• Monoisotopic Mass: 165.02483485
• SMILES: C(=Nc1ccc(SC)cc1)=O
• Canonical SMILES: CSc1ccc(cc1)N=C=O
• InChI: InChI=1S/C8H7NOS/c1-11-8-4-2-7(3-5-8)9-6-10/h2-5H,1H3
• InChIKey: QNKQBDZVEKZFBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-4-(methylsulfanyl)benzene
• IUPAC Traditional name: 1-isocyanato-4-(methylsulfanyl)benzene
• Synonyms: 1-Isocyanato-4-(methylthio)benzene

Database IDs

• CAS Number: 1632-84-4
• MDL Number: MFCD00013878
• PubChem SID: 160999241
• PubChem CID: 2733316

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5110185
• LogD (pH = 7.4): 2.5110185
• Log P: 2.5110185
• Molar Refractivity: 47.8889 cm^3
• Polarizability: 17.516422 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false