3-(3-formylthiophen-2-yl)-2-(2-methylpropane-2-sulfonyl)prop-2-enenitrile

• ChemBase ID: 85981
• Molecular Formular: C12H13NO3S2
• Molecular Mass: 283.36652
• Monoisotopic Mass: 283.03368528
• SMILES: S(=O)(=O)(/C(=C\c1c(ccs1)C=O)/C#N)C(C)(C)C
• Canonical SMILES: N#C/C(=C/c1sccc1C=O)/S(=O)(=O)C(C)(C)C
• InChI: InChI=1S/C12H13NO3S2/c1-12(2,3)18(15,16)10(7-13)6-11-9(8-14)4-5-17-11/h4-6,8H,1-3H3
• InChIKey: RCRLLIFOKKRHKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-formylthiophen-2-yl)-2-(2-methylpropane-2-sulfonyl)prop-2-enenitrile
• IUPAC Traditional name: 3-(3-formylthiophen-2-yl)-2-(2-methylpropane-2-sulfonyl)prop-2-enenitrile
• Synonyms: 2-(tert-butylsulphonyl)-3-(3-formyl-2-thienyl)acrylonitrile

Database IDs

• MDL Number: MFCD01567056
• PubChem SID: 162073097
• PubChem CID: 5922056

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.121829
• LogD (pH = 7.4): 2.121829
• Log P: 2.121829
• Molar Refractivity: 73.0598 cm^3
• Polarizability: 27.694607 Å^3
• Polar Surface Area: 75.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true