5,6-dimethyl-2-(sulfanylmethyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 233281
• Molecular Formular: C9H10N2OS2
• Molecular Mass: 226.3185
• Monoisotopic Mass: 226.02345495
• SMILES: c12c(c(=O)[nH]c(n1)CS)c(c(s2)C)C
• Canonical SMILES: SCc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C9H10N2OS2/c1-4-5(2)14-9-7(4)8(12)10-6(3-13)11-9/h13H,3H2,1-2H3,(H,10,11,12)
• InChIKey: ZMMAWPLHYLKABI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-2-(sulfanylmethyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 5,6-dimethyl-2-(sulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-(mercaptomethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD04638749
• PubChem SID: 164289191
• PubChem CID: 2414082

CALCULATED PROPERTIES

• Acid pKa: 9.188202
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1053863
• LogD (pH = 7.4): 2.099487
• Log P: 2.105726
• Molar Refractivity: 61.5823 cm^3
• Polarizability: 22.128065 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 1.344

Product Information

• Purity: 95%