1-isothiocyanato-3-methoxybenzene

• ChemBase ID: 121597
• Molecular Formular: C8H7NOS
• Molecular Mass: 165.21228
• Monoisotopic Mass: 165.02483485
• SMILES: C(=Nc1cc(OC)ccc1)=S
• Canonical SMILES: S=C=Nc1cccc(c1)OC
• InChI: InChI=1S/C8H7NOS/c1-10-8-4-2-3-7(5-8)9-6-11/h2-5H,1H3
• InChIKey: WHBYCPUKGYEYFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-3-methoxybenzene
• IUPAC Traditional name: 1-isothiocyanato-3-methoxybenzene
• Synonyms: 1-isothiocyanato-3-methoxybenzene

Database IDs

• PubChem SID: 162215950
• PubChem CID: 137832

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8373988
• LogD (pH = 7.4): 2.8373997
• Log P: 2.8373997
• Molar Refractivity: 49.5841 cm^3
• Polarizability: 18.546345 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true