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

• ChemBase ID: 39584
• 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-FPLPWBNLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00138239
• PubChem SID: 161002891
• PubChem CID: 2764654

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

PROPERTIES

Physical Property

• Melting Point: 62 - 64 °C; 62-64°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%