3-(dimethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile

• ChemBase ID: 43740
• Molecular Formular: C10H10N2OS
• Molecular Mass: 206.2642
• Monoisotopic Mass: 206.05138395
• SMILES: c1(cccs1)C(=O)/C(=C/N(C)C)/C#N
• Canonical SMILES: N#C/C(=C\N(C)C)/C(=O)c1cccs1
• InChI: InChI=1S/C10H10N2OS/c1-12(2)7-8(6-11)10(13)9-4-3-5-14-9/h3-5,7H,1-2H3/b8-7+
• InChIKey: JQZFGDHPUCKBHT-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile; (2E)-3-(dimethylamino)-2-[(E)-thiophene-2-carbonyl]prop-2-enenitrile
• IUPAC Traditional name: 3-(dimethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile; (2E)-3-(dimethylamino)-2-[(E)-thiophene-2-carbonyl]prop-2-enenitrile
• Synonyms: 3-(dimethylamino)-2-(2-thienylcarbonyl)acrylonitrile; 3-(Dimethylamino)-2-(2-thienylcarbonyl)acrylonitrile; 2-[(Dimethylamino)methylene]-3-oxo-3-(thien-2-yl)propanenitrile 95%; 3-(Dimethylamino)-2-(2-thienylcarbonyl)-acrylonitrile

Database IDs

• CAS Number: 52200-22-3
• MDL Number: MFCD00120337
• PubChem SID: 162048503
• PubChem CID: 2804845

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5998592
• LogD (pH = 7.4): 1.59996
• Log P: 1.5999613
• Molar Refractivity: 56.7565 cm^3
• Polarizability: 20.854706 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153 °C; 151-153°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%