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

• ChemBase ID: 144744
• Molecular Formular: C21H18OS
• Molecular Mass: 318.43202
• Monoisotopic Mass: 318.1078362
• SMILES: CC(=O)SC(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(=O)SC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H18OS/c1-17(22)23-21(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,1H3
• InChIKey: GUGBTNQSFAFZSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(triphenylmethyl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-[(triphenylmethyl)sulfanyl]ethanone
• Synonyms: Trityl thioacetate; Triphenylmethanethiol acetate; 三苯基甲硫醇乙酸

Database IDs

• CAS Number: 1727-15-7
• MDL Number: MFCD00053709
• PubChem SID: 24879140; 162238956
• PubChem CID: 248897

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.522799
• LogD (pH = 7.4): 5.522799
• Log P: 5.522799
• Molar Refractivity: 98.9063 cm^3
• Polarizability: 38.29424 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 141-144 °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: 97%
• Linear Formula: (C6H5)3CSC(O)CH3

DETAILS

Sigma Aldrich - 550701

Packaging
1 g in glass bottle