3,3-bis(methylsulfanyl)-2-(propane-2-sulfonyl)prop-2-enenitrile

• ChemBase ID: 82499
• Molecular Formular: C8H13NO2S3
• Molecular Mass: 251.38932
• Monoisotopic Mass: 251.01084166
• SMILES: S(=O)(=O)(C(=C(SC)SC)C#N)C(C)C
• Canonical SMILES: N#CC(=C(SC)SC)S(=O)(=O)C(C)C
• InChI: InChI=1S/C8H13NO2S3/c1-6(2)14(10,11)7(5-9)8(12-3)13-4/h6H,1-4H3
• InChIKey: LNYYTENCHXMOOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis(methylsulfanyl)-2-(propane-2-sulfonyl)prop-2-enenitrile
• IUPAC Traditional name: 3,3-bis(methylsulfanyl)-2-(propane-2-sulfonyl)prop-2-enenitrile
• Synonyms: 2-(isopropylsulphonyl)-3,3-di(methylthio)acrylonitrile

Database IDs

• CAS Number: 175202-05-8
• MDL Number: MFCD00067977
• PubChem SID: 162069618
• PubChem CID: 2778657

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9492567
• LogD (pH = 7.4): 1.9492567
• Log P: 1.9492567
• Molar Refractivity: 74.0744 cm^3
• Polarizability: 25.439426 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true