2-(methylsulfanyl)-6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

• ChemBase ID: 258896
• Molecular Formular: C6H5N3OS2
• Molecular Mass: 199.2534
• Monoisotopic Mass: 198.9874038
• SMILES: c12c(sc(n1)SC)c(=O)[nH]cn2
• Canonical SMILES: CSc1nc2c(s1)c(=O)[nH]cn2
• InChI: InChI=1S/C6H5N3OS2/c1-11-6-9-4-3(12-6)5(10)8-2-7-4/h2H,1H3,(H,7,8,10)
• InChIKey: SQCCFCWTEILHEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• IUPAC Traditional name: 2-(methylsulfanyl)-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• Synonyms: 2-(methylsulfanyl)-6H,7H-pyrimido[4,5-d][1,3]thiazol-7-one

Database IDs

• MDL Number: MFCD08695263
• PubChem SID: 164314806
• PubChem CID: 825756

CALCULATED PROPERTIES

• Acid pKa: 9.024892
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4227837
• LogD (pH = 7.4): 1.4138908
• Log P: 1.4228987
• Molar Refractivity: 50.4376 cm^3
• Polarizability: 17.832302 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 0.434

Product Information

• Purity: 95%