1-[(diphenylmethyl)sulfanyl]ethan-1-one

• ChemBase ID: 144846
• Molecular Formular: C15H14OS
• Molecular Mass: 242.33606
• Monoisotopic Mass: 242.07653607
• SMILES: CC(=O)SC(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(=O)SC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H14OS/c1-12(16)17-15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,15H,1H3
• InChIKey: BWSRAHYOQIDFAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(diphenylmethyl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-[(diphenylmethyl)sulfanyl]ethanone
• Synonyms: Diphenylmethanethiol acetate; 二苯基甲硫醇乙酸

Database IDs

• CAS Number: 53392-47-5
• MDL Number: MFCD00446917
• PubChem SID: 24878831; 162239058
• PubChem CID: 4281685

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9783351
• LogD (pH = 7.4): 3.9783351
• Log P: 3.9783351
• Molar Refractivity: 72.7023 cm^3
• Polarizability: 28.66048 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-59 °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: 98%
• Linear Formula: (C6H5)2CHSCOCH3

DETAILS

Sigma Aldrich - 545546

Packaging
5 g in glass bottle