9-thiatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-one

• ChemBase ID: 147476
• Molecular Formular: C14H10OS
• Molecular Mass: 226.2936
• Monoisotopic Mass: 226.04523594
• SMILES: c1ccc2c(c1)CSc1ccccc1C2=O
• Canonical SMILES: O=C1c2ccccc2SCc2c1cccc2
• InChI: InChI=1S/C14H10OS/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h1-8H,9H2
• InChIKey: JGJDEWXZEIHBNW-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-2-one
• IUPAC Traditional name: 9-thiatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaen-2-one
• Synonyms: 6,11-Dihydrodibenzo[b,e]thiepin-11-one; Dibenzo[b,e]thiepin-11(6H)-one; 6,11-二氢二苯并[b,e]硫杂卓-11-酮

Database IDs

• CAS Number: 1531-77-7
• EC Number: 216-241-1
• MDL Number: MFCD02093738
• PubChem SID: 162241664; 24874218
• PubChem CID: 73741

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7082653
• LogD (pH = 7.4): 3.7082653
• Log P: 3.7082653
• Molar Refractivity: 67.9962 cm^3
• Polarizability: 26.161846 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(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C14H10OS

DETAILS

Sigma Aldrich - 521639

Packaging
5 g in glass bottle