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

• ChemBase ID: 252079
• Molecular Formular: C7H6N2OS2
• Molecular Mass: 198.26534
• Monoisotopic Mass: 197.99215482
• SMILES: n1(c(=O)c2c(nc1S)ccs2)C
• Canonical SMILES: Cn1c(S)nc2c(c1=O)scc2
• InChI: InChI=1S/C7H6N2OS2/c1-9-6(10)5-4(2-3-12-5)8-7(9)11/h2-3H,1H3,(H,8,11)
• InChIKey: NUWPXBHTEMDQJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07850257
• PubChem SID: 164307989
• PubChem CID: 9115292

CALCULATED PROPERTIES

• Acid pKa: 6.1836224
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8239383
• LogD (pH = 7.4): 0.9953806
• Log P: 1.8969094
• Molar Refractivity: 52.4448 cm^3
• Polarizability: 18.650217 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 313 - 315°C
• Hydrophobicity(logP): 0.531

Product Information

• Purity: 95%