9-thiatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-10-one

• ChemBase ID: 295883
• Molecular Formular: C14H10OS
• Molecular Mass: 226.2936
• Monoisotopic Mass: 226.04523594
• SMILES: c1ccc2c(c1)Cc1ccccc1SC2=O
• Canonical SMILES: O=C1Sc2ccccc2Cc2c1cccc2
• InChI: InChI=1S/C14H10OS/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)16-14/h1-8H,9H2
• InChIKey: OMZPLTKYBUQSCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-thiatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaen-10-one
• IUPAC Traditional name: 9-thiatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaen-10-one
• Synonyms: 11-Oxo-6,11-dihydrodibenzo[b,e]thiepin; Dibenzo[b,e]thiepin-11(6H)-one; 二苯并[b,e]噻庚-11(6H)-酮

Database IDs

• CAS Number: 1531-77-7
• EC Number: 216-241-1
• MDL Number: MFCD02093738
• PubChem SID: 180681414
• PubChem CID: 13725864

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.027784
• LogD (pH = 7.4): 4.027784
• Log P: 4.027784
• Molar Refractivity: 67.9834 cm^3
• Polarizability: 25.930422 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-88°C
• Boiling Point: 175-180°C/1mm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%