2-sulfanylidene-1H,2H,3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 118828
• Molecular Formular: C6H4N2OS2
• Molecular Mass: 184.23876
• Monoisotopic Mass: 183.97650476
• SMILES: c12c(c(=O)[nH]c(=S)[nH]1)ccs2
• Canonical SMILES: S=c1[nH]c(=O)c2c([nH]1)scc2
• 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-sulfanylidene-1H,2H,3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-sulfanylidene-1H,3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one

Database IDs

• CAS Number: 117516-97-9
• MDL Number: MFCD12406128
• PubChem SID: 162102988
• PubChem CID: 3603393

CALCULATED PROPERTIES

• Acid pKa: 5.35654
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.8837086
• LogD (pH = 7.4): 0.99924827
• Log P: 2.2332551
• Molar Refractivity: 48.0327 cm^3
• Polarizability: 17.558191 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.106

Product Information

• Purity: 95+%