3-ethyl-2-sulfanyl-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 254755
• Molecular Formular: C8H8N2OS2
• Molecular Mass: 212.29192
• Monoisotopic Mass: 212.00780489
• SMILES: n1(c(=O)c2c(nc1S)ccs2)CC
• Canonical SMILES: CCn1c(S)nc2c(c1=O)scc2
• InChI: InChI=1S/C8H8N2OS2/c1-2-10-7(11)6-5(3-4-13-6)9-8(10)12/h3-4H,2H2,1H3,(H,9,12)
• InChIKey: QQPGLIIOMJKXPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-sulfanyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 3-ethyl-2-sulfanylthieno[3,2-d]pyrimidin-4-one
• Synonyms: 3-ethyl-2-mercaptothieno[3,2-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD01315329
• PubChem SID: 164310665
• PubChem CID: 3531601

CALCULATED PROPERTIES

• Acid pKa: 6.2517447
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1905613
• LogD (pH = 7.4): 1.3805053
• Log P: 2.2537174
• Molar Refractivity: 57.1934 cm^3
• Polarizability: 20.476562 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 286 - 288°C
• Hydrophobicity(logP): 1.06

Product Information

• Purity: 95%