4-(butan-2-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

• ChemBase ID: 230396
• Molecular Formular: C15H20N2OS2
• Molecular Mass: 308.4621
• Monoisotopic Mass: 308.10170527
• SMILES: c12c(nc(n(c1=O)C(CC)C)S)sc1c2CCCCC1
• Canonical SMILES: CCC(n1c(S)nc2c(c1=O)c1CCCCCc1s2)C
• InChI: InChI=1S/C15H20N2OS2/c1-3-9(2)17-14(18)12-10-7-5-4-6-8-11(10)20-13(12)16-15(17)19/h9H,3-8H2,1-2H3,(H,16,19)
• InChIKey: WNVVRBNEHYWVHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(butan-2-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-(sec-butyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• Synonyms: 3-sec-Butyl-2-mercapto-3,5,6,7,8,9-hexahydro-10-thia-1,3-diaza-benzo[a]azulen-4-one

Database IDs

• MDL Number: MFCD03655071
• PubChem SID: 164286306
• PubChem CID: 3685596

CALCULATED PROPERTIES

• Acid pKa: 6.522608
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.220211
• LogD (pH = 7.4): 4.513186
• Log P: 5.2556334
• Molar Refractivity: 87.5333 cm^3
• Polarizability: 32.439075 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.639

Product Information

• Purity: 95%