2-({2-[(2-hydroxyethyl)sulfanyl]ethyl}sulfanyl)ethan-1-ol

• ChemBase ID: 89348
• Molecular Formular: C6H14O2S2
• Molecular Mass: 182.30416
• Monoisotopic Mass: 182.04352169
• SMILES: OCCSCCSCCO
• Canonical SMILES: OCCSCCSCCO
• InChI: InChI=1S/C6H14O2S2/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2
• InChIKey: PDHFSBXFZGYBIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(2-hydroxyethyl)sulfanyl]ethyl}sulfanyl)ethan-1-ol
• IUPAC Traditional name: 2-({2-[(2-hydroxyethyl)sulfanyl]ethyl}sulfanyl)ethanol
• Synonyms: 1,2-Bis(2-hydroxyethylmercapto)ethane; 3,6-Dithia-1,8-octane-1,8-diol; 3,6-Dithiaoctane-1,8-diol; 2,2′-(Ethylenedithio)diethanol; Lindlar Catalyst Poison; 3,6-Dithia-1,8-octanediol; 3,6-Dithiaoctane-1,8-diol; Lindlar Catalyst Poison; 1,2-Bis(2-hydroxyethylthio)ethane; 1,8-Dihydroxy-3,6-dithiaoctane; 2,2′-(乙烯二硫代)二乙醇; Lindlar 催化毒化剂; 3,6-二硫杂-1,8-辛二醇; 3,6-二硫杂-1,8-辛二醇; Lindlar 催化毒化剂; 2,2'-(乙烯二硫代)二乙醇

Database IDs

• CAS Number: 5244-34-8
• EC Number: 226-045-8
• MDL Number: MFCD00002911
• Beilstein Number: 1739193
• PubChem SID: 24882196; 24893937; 162076228; 24854098
• PubChem CID: 78904

CALCULATED PROPERTIES

• Acid pKa: 15.245379
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.14331166
• LogD (pH = 7.4): -0.14331166
• Log P: -0.14331166
• Molar Refractivity: 49.2118 cm^3
• Polarizability: 19.158655 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-64 °C(lit.); 63-64°C; 63-67°C
• Boiling Point: 170 °C/0.5 mmHg(lit.); 170°C/0.5mm; 170°C/0.8mm

Safety Information

• German water hazard class: 1
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Suitability: suitable for photographic applications
• Linear Formula: HO(CH2)2S(CH2)2S(CH2)2OH

DETAILS

Sigma Aldrich - 235334

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 62150

Other Notes
Efficient additive for selective hydrogenations over Lindlar-catalyst1