7-thiatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-one

• ChemBase ID: 141523
• Molecular Formular: C11H8OS
• Molecular Mass: 188.24562
• Monoisotopic Mass: 188.02958588
• SMILES: c1ccc2c(c1)c1c(s2)CCC1=O
• Canonical SMILES: O=C1CCc2c1c1ccccc1s2
• InChI: InChI=1S/C11H8OS/c12-8-5-6-10-11(8)7-3-1-2-4-9(7)13-10/h1-4H,5-6H2
• InChIKey: VUQNVBHDBXJWMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-thiatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraen-3-one
• IUPAC Traditional name: 7-thiatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraen-3-one
• Synonyms: 2,3-Dihydro-benzo[b]cyclopenta[d]thiophen-1-one; 2,3-Dihydro-1H-benzo[b]cyclopenta[d]thiophen-1-one; 2,3-二氢-苯并[b]环戊并[d]噻吩-1-酮; 2,3-二氢-1H-苯并[b]环戊并[d]噻吩-1-酮

Database IDs

• CAS Number: 38006-16-5
• MDL Number: MFCD11044861
• PubChem SID: 162235757
• PubChem CID: 57349543

CALCULATED PROPERTIES

• Acid pKa: 14.350043
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8450203
• LogD (pH = 7.4): 2.84502
• Log P: 2.8450203
• Molar Refractivity: 53.0039 cm^3
• Polarizability: 21.366295 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-145 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H8OS

DETAILS

Sigma Aldrich - 696803

Packaging
1 g in glass bottle