5-methyl-4-oxa-8-thia-6-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 251025
• Molecular Formular: C11H11NO2S
• Molecular Mass: 221.27554
• Monoisotopic Mass: 221.0510496
• SMILES: c12c(c(=O)oc(n1)C)c1c(s2)CCCC1
• Canonical SMILES: Cc1oc(=O)c2c(n1)sc1c2CCCC1
• InChI: InChI=1S/C11H11NO2S/c1-6-12-10-9(11(13)14-6)7-4-2-3-5-8(7)15-10/h2-5H2,1H3
• InChIKey: MSLWJDFZJOUINW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-oxa-8-thia-6-azatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 5-methyl-4-oxa-8-thia-6-azatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 5-methyl-4-oxa-8-thia-6-azatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one

Database IDs

• MDL Number: MFCD00458472
• PubChem SID: 164306935
• PubChem CID: 384428

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0337327
• LogD (pH = 7.4): 3.0337327
• Log P: 3.0337327
• Molar Refractivity: 59.1261 cm^3
• Polarizability: 21.774973 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.203

Product Information

• Purity: 95%