3,3-bis(methylsulfanyl)-2-(thiophen-2-yl)prop-2-enenitrile

• ChemBase ID: 83897
• Molecular Formular: C9H9NS3
• Molecular Mass: 227.36946
• Monoisotopic Mass: 226.98971229
• SMILES: N#CC(=C(SC)SC)c1cccs1
• Canonical SMILES: N#CC(=C(SC)SC)c1cccs1
• InChI: InChI=1S/C9H9NS3/c1-11-9(12-2)7(6-10)8-4-3-5-13-8/h3-5H,1-2H3
• InChIKey: HLUSUYACZQDKCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis(methylsulfanyl)-2-(thiophen-2-yl)prop-2-enenitrile
• IUPAC Traditional name: 3,3-bis(methylsulfanyl)-2-(thiophen-2-yl)prop-2-enenitrile
• Synonyms: 3,3-bis(methylthio)-2-(2-thienyl)acrylonitrile

Database IDs

• MDL Number: MFCD01935495
• PubChem SID: 162071013
• PubChem CID: 2781085

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8272483
• LogD (pH = 7.4): 3.8272483
• Log P: 3.8272483
• Molar Refractivity: 72.4249 cm^3
• Polarizability: 24.023106 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true