2-phenyl-1-[(2-phenylacetyl)disulfanyl]ethan-1-one

• ChemBase ID: 153009
• Molecular Formular: C16H14O2S2
• Molecular Mass: 302.41116
• Monoisotopic Mass: 302.04352169
• SMILES: c1ccc(cc1)CC(=O)SSC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)SSC(=O)Cc1ccccc1
• InChI: InChI=1S/C16H14O2S2/c17-15(11-13-7-3-1-4-8-13)19-20-16(18)12-14-9-5-2-6-10-14/h1-10H,11-12H2
• InChIKey: IXGZXXBJSZISOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1-[(2-phenylacetyl)disulfanyl]ethan-1-one
• IUPAC Traditional name: 2-phenyl-1-[(2-phenylacetyl)disulfanyl]ethanone
• Synonyms: Phenylacetyl disulfide; Bis(phenylacetyl) disulfide; 2-Phenylacetic dithioperoxyanhydride; Phenylacetyl disulfide; 双(苯乙酰基)二硫化物; 二硫化二苯乙酰

Database IDs

• CAS Number: 15088-78-5
• EC Number: 000-000-0
• MDL Number: MFCD00513572
• Beilstein Number: 2057579
• PubChem SID: 162247150; 24879391
• PubChem CID: 3378603

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.393854
• LogD (pH = 7.4): 4.393854
• Log P: 4.393854
• Molar Refractivity: 85.7626 cm^3
• Polarizability: 33.677143 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-60°C; 59-63 °C(lit.)

Safety Information

• German water hazard class: 2
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 96%; 98%
• Linear Formula: (C6H5CH2COS)2

DETAILS

Sigma Aldrich - 554324

Packaging
25 g in glass bottle

REFERENCES

• Sulfur transfer reagent in oligonucleotide chemistry: Nucleosides Nucleotides, 18, 485 (1999).