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

• ChemBase ID: 250820
• Molecular Formular: C6H4N2OS2
• Molecular Mass: 184.23876
• Monoisotopic Mass: 183.97650476
• SMILES: n1c2c(c(=O)[nH]c1S)ccs2
• Canonical SMILES: Sc1nc2sccc2c(=O)[nH]1
• InChI: InChI=1S/C6H4N2OS2/c9-4-3-1-2-11-5(3)8-6(10)7-4/h1-2H,(H2,7,8,9,10)
• InChIKey: SJFBCDCLMGDIRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03011932
• PubChem SID: 164306730
• PubChem CID: 3603393

CALCULATED PROPERTIES

• Acid pKa: 6.0517893
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6155825
• LogD (pH = 7.4): 0.7584945
• Log P: 1.7067899
• Molar Refractivity: 46.9239 cm^3
• Polarizability: 16.83391 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 315 - 317°C
• Hydrophobicity(logP): -0.345

Product Information

• Purity: 95%