methyl 4-isothiocyanatobenzoate

• ChemBase ID: 121592
• Molecular Formular: C9H7NO2S
• Molecular Mass: 193.22238
• Monoisotopic Mass: 193.01974947
• SMILES: C(=Nc1ccc(C(=O)OC)cc1)=S
• Canonical SMILES: S=C=Nc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C9H7NO2S/c1-12-9(11)7-2-4-8(5-3-7)10-6-13/h2-5H,1H3
• InChIKey: WIZODHILGBTPPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-isothiocyanatobenzoate
• IUPAC Traditional name: methyl 4-isothiocyanatobenzoate
• Synonyms: methyl 4-isothiocyanatobenzoate

Database IDs

• PubChem SID: 162215945
• PubChem CID: 138002

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9985473
• LogD (pH = 7.4): 2.998548
• Log P: 2.998548
• Molar Refractivity: 55.1462 cm^3
• Polarizability: 20.439865 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true