3,3-bis(ethylsulfanyl)-2-(pyridin-2-yl)prop-2-enenitrile

• ChemBase ID: 83895
• Molecular Formular: C12H14N2S2
• Molecular Mass: 250.38296
• Monoisotopic Mass: 250.05984046
• SMILES: N#CC(=C(SCC)SCC)c1ncccc1
• Canonical SMILES: CCSC(=C(c1ccccn1)C#N)SCC
• InChI: InChI=1S/C12H14N2S2/c1-3-15-12(16-4-2)10(9-13)11-7-5-6-8-14-11/h5-8H,3-4H2,1-2H3
• InChIKey: ZUSAFVJEIXUOGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis(ethylsulfanyl)-2-(pyridin-2-yl)prop-2-enenitrile
• IUPAC Traditional name: 3,3-bis(ethylsulfanyl)-2-(pyridin-2-yl)prop-2-enenitrile
• Synonyms: 3,3-di(ethylthio)-2-(2-pyridyl)acrylonitrile

Database IDs

• CAS Number: 175204-16-7
• MDL Number: MFCD00173940
• PubChem SID: 162071011
• PubChem CID: 2781081

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5878844
• LogD (pH = 7.4): 3.5885956
• Log P: 3.5886047
• Molar Refractivity: 82.6017 cm^3
• Polarizability: 28.160244 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true