4-(propan-2-yl)-9H-thioxanthen-9-one

• ChemBase ID: 127914
• Molecular Formular: C16H14OS
• Molecular Mass: 254.34676
• Monoisotopic Mass: 254.07653607
• SMILES: CC(C)c1cccc2c1sc1ccccc1c2=O
• Canonical SMILES: CC(c1cccc2c1sc1ccccc1c2=O)C
• InChI: InChI=1S/C16H14OS/c1-10(2)11-7-5-8-13-15(17)12-6-3-4-9-14(12)18-16(11)13/h3-10H,1-2H3
• InChIKey: IKVYHNPVKUNCJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)-9H-thioxanthen-9-one
• IUPAC Traditional name: isopropyl thioxanthone
• Synonyms: 4-Isopropyl-thioxanthene-9-one; 4-Isopropylthioxanthone; Isopropyl-9H-thioxanthen-9-one, mixture of 2- and 4-isomers; Isopropyl thioxanthone; 4-异丙基-噻吨-9-酮; 异丙基-9H-噻吨-9-酮（2、4位异构体混合物）

Database IDs

• CAS Number: 75081-21-9; 83846-86-0
• EC Number: 281-065-4
• MDL Number: MFCD00192247
• PubChem SID: 162222231; 24861041; 24865367
• PubChem CID: 158403
• Wikipedia Title: Isopropyl_thioxanthone

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8931117
• LogD (pH = 7.4): 4.8931117
• Log P: 4.8931117
• Molar Refractivity: 77.4504 cm^3
• Polarizability: 29.769922 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

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-H413
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C16H14OS

DETAILS

Sigma Aldrich - 406317

Packaging
25, 100 g in poly bottle