2-{2-[2-(2-sulfanylethoxy)ethoxy]ethoxy}ethane-1-thiol

• ChemBase ID: 144216
• Molecular Formular: C8H18O3S2
• Molecular Mass: 226.35672
• Monoisotopic Mass: 226.06973644
• SMILES: C(COCCS)OCCOCCS
• Canonical SMILES: SCCOCCOCCOCCS
• InChI: InChI=1S/C8H18O3S2/c12-7-5-10-3-1-9-2-4-11-6-8-13/h12-13H,1-8H2
• InChIKey: MCINHQIUGNVTLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(2-sulfanylethoxy)ethoxy]ethoxy}ethane-1-thiol
• IUPAC Traditional name: 2-{2-[2-(2-sulfanylethoxy)ethoxy]ethoxy}ethanethiol
• Synonyms: 2,2′-[2,2′-Oxybis(ethane-2,1-diyl)bis(oxy)]diethanethiol; Diethylene glycol di(ethanethiol); Tetra(ethylene glycol) dithiol; 2,2′-[2,2′-氧双(2,1-乙烷)双(氧)]二乙硫醇; 二乙二醇二（乙硫醇）; 四（乙二醇）二硫

Database IDs

• CAS Number: 2781-02-4
• MDL Number: MFCD18910705
• PubChem SID: 162238433
• PubChem CID: 12090042

CALCULATED PROPERTIES

• Acid pKa: 9.666201
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8412908
• LogD (pH = 7.4): 0.8391379
• Log P: 0.84131825
• Molar Refractivity: 60.0493 cm^3
• Polarizability: 23.67727 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.100 g/mL at 25 °C
• Refractive Index: n20/D 1.502

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 22-23-36/37/38
• Safety Statements: 26-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H319-H331-H335
• GHS Precautionary statements: P261-P305 + P351 + P338-P311
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H18O3S2

DETAILS

Sigma Aldrich - 736678

Packaging
500 mg in glass bottle