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

• ChemBase ID: 254818
• Molecular Formular: C6H4N2OS2
• Molecular Mass: 184.23876
• Monoisotopic Mass: 183.97650476
• SMILES: c12c(=O)[nH]c(nc1ccs2)S
• Canonical SMILES: Sc1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C6H4N2OS2/c9-5-4-3(1-2-11-4)7-6(10)8-5/h1-2H,(H2,7,8,9,10)
• InChIKey: SZDUJHZOLZGLMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09042066
• PubChem SID: 164310728
• PubChem CID: 16768443

CALCULATED PROPERTIES

• Acid pKa: 6.11749
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5892621
• LogD (pH = 7.4): 0.74660796
• Log P: 1.6732333
• Molar Refractivity: 47.5481 cm^3
• Polarizability: 16.827097 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 364 - 366°C
• Hydrophobicity(logP): -0.345

Product Information

• Purity: 95%