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

• ChemBase ID: 60790
• Molecular Formular: C12H8N2OS2
• Molecular Mass: 260.33472
• Monoisotopic Mass: 260.00780489
• SMILES: n1(c(=O)c2c(nc1S)ccs2)c1ccccc1
• Canonical SMILES: Sc1nc2ccsc2c(=O)n1c1ccccc1
• InChI: InChI=1S/C12H8N2OS2/c15-11-10-9(6-7-17-10)13-12(16)14(11)8-4-2-1-3-5-8/h1-7H,(H,13,16)
• InChIKey: HTRUBLMPPVBOHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01558528; MFCD00244673
• PubChem SID: 162026531
• PubChem CID: 1478348

CALCULATED PROPERTIES

• Acid pKa: 5.846295
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4094718
• LogD (pH = 7.4): 2.5431063
• Log P: 3.5548677
• Molar Refractivity: 72.2224 cm^3
• Polarizability: 26.52617 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.276

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%