5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxylic acid

• ChemBase ID: 312114
• Molecular Formular: C10H8N2O3S
• Molecular Mass: 236.24712
• Monoisotopic Mass: 236.02556313
• SMILES: c1(oc(cc1)CSc1ncccn1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C10H8N2O3S/c13-9(14)8-3-2-7(15-8)6-16-10-11-4-1-5-12-10/h1-5H,6H2,(H,13,14)
• InChIKey: BQGUWPXIDXWYJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxylic acid
• Synonyms: 5-[(2-pyrimidinylthio)methyl]-2-furoic acid

Database IDs

• CAS Number: 915920-50-2
• MDL Number: MFCD08691810

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8971536
• LogD (pH = 7.4): -1.9998397
• Log P: 1.2535297
• Molar Refractivity: 59.7676 cm^3
• Polarizability: 22.331964 Å^3
• Polar Surface Area: 76.22 Å^2