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

• ChemBase ID: 230301
• Molecular Formular: C18H26N2OS2
• Molecular Mass: 350.54184
• Monoisotopic Mass: 350.14865546
• SMILES: c12c(nc(n(c1=O)CCCCCCCC)S)sc1c2CCCC1
• Canonical SMILES: CCCCCCCCn1c(S)nc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C18H26N2OS2/c1-2-3-4-5-6-9-12-20-17(21)15-13-10-7-8-11-14(13)23-16(15)19-18(20)22/h2-12H2,1H3,(H,19,22)
• InChIKey: RQDTXBSJQXRPFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-octyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-octyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 2-Mercapto-3-octyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD03476313
• PubChem SID: 164286211
• PubChem CID: 2346377

CALCULATED PROPERTIES

• Acid pKa: 6.546043
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.583431
• LogD (pH = 7.4): 5.8871875
• Log P: 6.6173334
• Molar Refractivity: 101.5185 cm^3
• Polarizability: 37.953365 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.416

Product Information

• Purity: 95%