2-cyclopropanecarbonyl-3,3-bis(methylsulfanyl)prop-2-enenitrile

• ChemBase ID: 82358
• Molecular Formular: C9H11NOS2
• Molecular Mass: 213.31974
• Monoisotopic Mass: 213.02820598
• SMILES: N#CC(=C(SC)SC)C(=O)C1CC1
• Canonical SMILES: N#CC(=C(SC)SC)C(=O)C1CC1
• InChI: InChI=1S/C9H11NOS2/c1-12-9(13-2)7(5-10)8(11)6-3-4-6/h6H,3-4H2,1-2H3
• InChIKey: HFXLTHJTTFMAED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175137-55-0
• MDL Number: MFCD00067870
• PubChem SID: 162069477
• PubChem CID: 2778423

CALCULATED PROPERTIES

• Acid pKa: 19.554045
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9429438
• LogD (pH = 7.4): 2.9429438
• Log P: 2.9429438
• Molar Refractivity: 68.1075 cm^3
• Polarizability: 22.421192 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%