8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 252024
• Molecular Formular: C9H8N2OS2
• Molecular Mass: 224.30262
• Monoisotopic Mass: 224.00780489
• SMILES: c12c(c3c(s1)CSCC3)c(=O)[nH]cn2
• Canonical SMILES: O=c1[nH]cnc2c1c1CCSCc1s2
• InChI: InChI=1S/C9H8N2OS2/c12-8-7-5-1-2-13-3-6(5)14-9(7)11-4-10-8/h4H,1-3H2,(H,10,11,12)
• InChIKey: CCBQZJMTFVOATD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,11-dithia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 8,11-dithia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3,5,6,8-tetrahydro-4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD07847843
• PubChem SID: 164307934
• PubChem CID: 9070841

CALCULATED PROPERTIES

• Acid pKa: 9.826116
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6105165
• LogD (pH = 7.4): 1.6093394
• Log P: 1.6107585
• Molar Refractivity: 59.9575 cm^3
• Polarizability: 21.496365 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.647

Product Information

• Purity: 95%