1-{[8-(acetylsulfanyl)octyl]sulfanyl}ethan-1-one

• ChemBase ID: 145570
• Molecular Formular: C12H22O2S2
• Molecular Mass: 262.43188
• Monoisotopic Mass: 262.10612194
• SMILES: CC(=O)SCCCCCCCCSC(=O)C
• Canonical SMILES: CC(=O)SCCCCCCCCSC(=O)C
• InChI: InChI=1S/C12H22O2S2/c1-11(13)15-9-7-5-3-4-6-8-10-16-12(2)14/h3-10H2,1-2H3
• InChIKey: QJAYCBKJPCEYSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[8-(acetylsulfanyl)octyl]sulfanyl}ethan-1-one
• IUPAC Traditional name: 1-{[8-(acetylsulfanyl)octyl]sulfanyl}ethanone
• Synonyms: 1,8-Octanedithiol diacetate; 1,8-辛二硫醇二乙酸酯

Database IDs

• CAS Number: 351003-17-3
• MDL Number: MFCD03427100
• PubChem SID: 24879019; 162239775
• PubChem CID: 4659300

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3308718
• LogD (pH = 7.4): 3.3308718
• Log P: 3.3308718
• Molar Refractivity: 73.4604 cm^3
• Polarizability: 29.180397 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-41 °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: CH3COS(CH2)8SCOCH3

DETAILS

Sigma Aldrich - 548197

Packaging
5 g in glass bottle