3-(dimethylamino)-2-methanesulfonylprop-2-enenitrile

• ChemBase ID: 285062
• Molecular Formular: C6H10N2O2S
• Molecular Mass: 174.2208
• Monoisotopic Mass: 174.04629857
• SMILES: S(=O)(=O)(/C(=C\N(C)C)/C#N)C
• Canonical SMILES: N#C/C(=C/N(C)C)/S(=O)(=O)C
• InChI: InChI=1S/C6H10N2O2S/c1-8(2)5-6(4-7)11(3,9)10/h5H,1-3H3
• InChIKey: YGCYQSVPXXQVCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-2-methanesulfonylprop-2-enenitrile
• IUPAC Traditional name: 3-(dimethylamino)-2-methanesulfonylprop-2-enenitrile
• Synonyms: 3-(dimethylamino)-2-methanesulfonylprop-2-enenitrile

Database IDs

• MDL Number: MFCD00202578
• PubChem SID: 180670593
• PubChem CID: 1488225

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0291865
• LogD (pH = 7.4): -1.029186
• Log P: -1.029186
• Molar Refractivity: 43.9653 cm^3
• Polarizability: 16.760607 Å^3
• Polar Surface Area: 61.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): -0.794

Product Information

• Purity: 95%