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

• ChemBase ID: 39585
• Molecular Formular: C9H10N2S
• Molecular Mass: 178.2541
• Monoisotopic Mass: 178.05646933
• SMILES: s1cc(cc1)/C(=C/N(C)C)/C#N
• Canonical SMILES: N#C/C(=C\N(C)C)/c1cscc1
• InChI: InChI=1S/C9H10N2S/c1-11(2)6-9(5-10)8-3-4-12-7-8/h3-4,6-7H,1-2H3/b9-6+
• InChIKey: DQHNVBOGFFQQJQ-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00127051
• PubChem SID: 161002892
• PubChem CID: 5914700

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7899516
• LogD (pH = 7.4): 1.7940747
• Log P: 1.7941275
• Molar Refractivity: 51.5331 cm^3
• Polarizability: 18.992043 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 74 - 76 °C; 74-76°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%