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

• ChemBase ID: 307127
• Molecular Formular: C8H8N2O2S
• Molecular Mass: 196.22632
• Monoisotopic Mass: 196.03064851
• SMILES: c1(ncc(/C=C/C(=O)O)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)/C=C/C(=O)O
• InChI: InChI=1S/C8H8N2O2S/c1-13-8-9-4-6(5-10-8)2-3-7(11)12/h2-5H,1H3,(H,11,12)/b3-2+
• InChIKey: WPRBLLNMSHVARX-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915924-30-0
• MDL Number: MFCD08691534

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.648114
• LogD (pH = 7.4): -1.9030547
• Log P: 1.519579
• Molar Refractivity: 52.4291 cm^3
• Polarizability: 19.35689 Å^3
• Polar Surface Area: 63.08 Å^2