methyl 2-[(cyanomethyl)sulfanyl]benzoate

• ChemBase ID: 82354
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: N#CCSc1ccccc1C(=O)OC
• Canonical SMILES: N#CCSc1ccccc1C(=O)OC
• InChI: InChI=1S/C10H9NO2S/c1-13-10(12)8-4-2-3-5-9(8)14-7-6-11/h2-5H,7H2,1H3
• InChIKey: IZZWSNNLFRAPRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(cyanomethyl)sulfanyl]benzoate
• IUPAC Traditional name: methyl 2-[(cyanomethyl)sulfanyl]benzoate
• Synonyms: methyl 2-[(cyanomethyl)thio]benzoate

Database IDs

• CAS Number: 57601-89-5
• MDL Number: MFCD00068076
• PubChem SID: 162069473
• PubChem CID: 2778417

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8295382
• LogD (pH = 7.4): 1.8295382
• Log P: 1.8295382
• Molar Refractivity: 56.0537 cm^3
• Polarizability: 21.332499 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true