3,3-bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile

• ChemBase ID: 8026
• Molecular Formular: C13H10F3NOS2
• Molecular Mass: 317.3498096
• Monoisotopic Mass: 317.01559061
• SMILES: c1(cccc(c1)C(=O)C(=C(SC)SC)C#N)C(F)(F)F
• Canonical SMILES: N#CC(=C(SC)SC)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H10F3NOS2/c1-19-12(20-2)10(7-17)11(18)8-4-3-5-9(6-8)13(14,15)16/h3-6H,1-2H3
• InChIKey: AWHHDJOLSFGHQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile
• IUPAC Traditional name: 3,3-bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile
• Synonyms: 3,3-Bis(methylthio)-2-[3-(trifluoromethyl)-benzoyl]acrylonitrile; 3,3-Bis(methylthio-2-[3-(trifluoromethyl)benzoyl]acrylonitrile 97%

Database IDs

• CAS Number: 116492-97-8
• MDL Number: MFCD00174303
• PubChem SID: 160971333
• PubChem CID: 2736047

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4656096
• LogD (pH = 7.4): 4.4656096
• Log P: 4.4656096
• Molar Refractivity: 86.948 cm^3
• Polarizability: 28.29185 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60°C

Safety Information

• Storage Warning: Irritant/Stench
• TSCA Listed: false