3-(benzylsulfanyl)-2-cyano-3-sulfanylprop-2-enamide

• ChemBase ID: 80849
• Molecular Formular: C11H10N2OS2
• Molecular Mass: 250.3399
• Monoisotopic Mass: 250.02345495
• SMILES: N#C/C(=C(/SCc1ccccc1)\S)/C(=O)N
• Canonical SMILES: N#C/C(=C(/SCc1ccccc1)\S)/C(=O)N
• InChI: InChI=1S/C11H10N2OS2/c12-6-9(10(13)14)11(15)16-7-8-4-2-1-3-5-8/h1-5,15H,7H2,(H2,13,14)
• InChIKey: CEGBRHVPDVSHBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylsulfanyl)-2-cyano-3-sulfanylprop-2-enamide
• IUPAC Traditional name: 3-(benzylsulfanyl)-2-cyano-3-sulfanylprop-2-enamide
• Synonyms: 3-(benzylthio)-2-cyano-3-mercaptoacrylamide

Database IDs

• MDL Number: MFCD00118366
• PubChem SID: 162067968
• PubChem CID: 71299444

CALCULATED PROPERTIES

• Acid pKa: 6.188766
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1857457
• LogD (pH = 7.4): 1.3607446
• Log P: 2.2602654
• Molar Refractivity: 78.9902 cm^3
• Polarizability: 26.507084 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true