(2E)-3-(dimethylamino)-2-(thiophen-2-yl)prop-2-enenitrile

• ChemBase ID: 123159
• Molecular Formular: C9H10N2S
• Molecular Mass: 178.2541
• Monoisotopic Mass: 178.05646933
• SMILES: C(=C\N(C)C)(/c1sccc1)\C#N
• Canonical SMILES: N#C/C(=C\N(C)C)/c1cccs1
• InChI: InChI=1S/C9H10N2S/c1-11(2)7-8(6-10)9-4-3-5-12-9/h3-5,7H,1-2H3/b8-7+
• InChIKey: TVIDDBIVPKWZNG-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(dimethylamino)-2-(thiophen-2-yl)prop-2-enenitrile
• IUPAC Traditional name: (2E)-3-(dimethylamino)-2-(thiophen-2-yl)prop-2-enenitrile
• Synonyms: (E)-3-(dimethylamino)-2-(thiophen-2-yl)acrylonitrile

Database IDs

• PubChem SID: 162217512
• PubChem CID: 6282895

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9234711
• LogD (pH = 7.4): 1.9265279
• Log P: 1.926567
• Molar Refractivity: 51.3172 cm^3
• Polarizability: 18.99575 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true