8-thiatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

• ChemBase ID: 235513
• Molecular Formular: C12H10OS
• Molecular Mass: 202.2722
• Monoisotopic Mass: 202.04523594
• SMILES: c12sc3c(c1CCCC2=O)cccc3
• Canonical SMILES: O=C1CCCc2c1sc1c2cccc1
• InChI: InChI=1S/C12H10OS/c13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h1-2,4,7H,3,5-6H2
• InChIKey: DMESSBVCMGBSRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-thiatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-6-one
• IUPAC Traditional name: 8-thiatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-6-one
• Synonyms: 8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),10,12-tetraen-6-one

Database IDs

• MDL Number: MFCD01860792
• PubChem SID: 164291423
• PubChem CID: 10798162

CALCULATED PROPERTIES

• Acid pKa: 15.415194
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.289589
• LogD (pH = 7.4): 3.289589
• Log P: 3.289589
• Molar Refractivity: 57.4509 cm^3
• Polarizability: 23.214748 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 3.286

Product Information

• Purity: 95%