(2E)-3-[2-(ethylsulfanyl)pyrimidin-5-yl]prop-2-enoic acid

• ChemBase ID: 307128
• Molecular Formular: C9H10N2O2S
• Molecular Mass: 210.2529
• Monoisotopic Mass: 210.04629857
• SMILES: c1(ncc(/C=C/C(=O)O)cn1)SCC
• Canonical SMILES: CCSc1ncc(cn1)/C=C/C(=O)O
• InChI: InChI=1S/C9H10N2O2S/c1-2-14-9-10-5-7(6-11-9)3-4-8(12)13/h3-6H,2H2,1H3,(H,12,13)/b4-3+
• InChIKey: PUALAWUDGDHFPC-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[2-(ethylsulfanyl)pyrimidin-5-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[2-(ethylsulfanyl)pyrimidin-5-yl]prop-2-enoic acid
• Synonyms: (2E)-3-[2-(ethylthio)pyrimidin-5-yl]acrylic acid

Database IDs

• CAS Number: 915921-69-6
• MDL Number: MFCD08691535

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48045588
• LogD (pH = 7.4): -1.6681659
• Log P: 1.772609
• Molar Refractivity: 57.2269 cm^3
• Polarizability: 21.189512 Å^3
• Polar Surface Area: 63.08 Å^2