2-(4-methoxybenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile

• ChemBase ID: 82387
• Molecular Formular: C13H13NO2S2
• Molecular Mass: 279.37782
• Monoisotopic Mass: 279.03877066
• SMILES: N#CC(=C(SC)SC)C(=O)c1ccc(cc1)OC
• Canonical SMILES: N#CC(=C(SC)SC)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C13H13NO2S2/c1-16-10-6-4-9(5-7-10)12(15)11(8-14)13(17-2)18-3/h4-7H,1-3H3
• InChIKey: ZDJAFJFCFYXUKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxybenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile
• IUPAC Traditional name: 2-(4-methoxybenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile
• Synonyms: 2-(4-methoxybenzoyl)-3,3-di(methylthio)acrylonitrile

Database IDs

• CAS Number: 62455-63-4
• MDL Number: MFCD00067892
• PubChem SID: 162069506
• PubChem CID: 2778470

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.43009
• LogD (pH = 7.4): 3.43009
• Log P: 3.43009
• Molar Refractivity: 87.4375 cm^3
• Polarizability: 29.7106 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true