1-{[4-(acetylsulfanyl)butyl]sulfanyl}ethan-1-one

• ChemBase ID: 144665
• Molecular Formular: C8H14O2S2
• Molecular Mass: 206.32556
• Monoisotopic Mass: 206.04352169
• SMILES: CC(=O)SCCCCSC(=O)C
• Canonical SMILES: CC(=O)SCCCCSC(=O)C
• InChI: InChI=1S/C8H14O2S2/c1-7(9)11-5-3-4-6-12-8(2)10/h3-6H2,1-2H3
• InChIKey: MEQLOUCDKZRWAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(acetylsulfanyl)butyl]sulfanyl}ethan-1-one
• IUPAC Traditional name: 1-{[4-(acetylsulfanyl)butyl]sulfanyl}ethanone
• Synonyms: 1,4-Bis-acetylsulfanylbutane; Thioacetic acid S-(4-acetylsulfanylbutyl)ester; 1,4-Butanedithiol diacetate; 1,4-双-乙酰硫烷基丁烷; 硫代乙酸 S-(4-乙酰硫烷基丁基)酯; 1,4-丁二硫醇二乙酸

Database IDs

• CAS Number: 6633-90-5
• MDL Number: MFCD00459869
• PubChem SID: 162238877; 24879776
• PubChem CID: 242803

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5525973
• LogD (pH = 7.4): 1.5525973
• Log P: 1.5525973
• Molar Refractivity: 55.0564 cm^3
• Polarizability: 21.822754 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 284-285 °C(lit.)
• Density: 1.128 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5200(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3C(O)S(CH2)4SC(O)CH3

DETAILS

Sigma Aldrich - 558826

Packaging
1, 5 g in glass bottle