2-[(2-hydroxyethyl)sulfanyl]ethan-1-ol

• ChemBase ID: 102786
• Molecular Formular: C4H10O2S
• Molecular Mass: 122.186
• Monoisotopic Mass: 122.04015056
• SMILES: OCCSCCO
• Canonical SMILES: OCCSCCO
• InChI: InChI=1S/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H2
• InChIKey: YODZTKMDCQEPHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxyethyl)sulfanyl]ethan-1-ol
• IUPAC Traditional name: thiodiglycol
• Synonyms: 2,2'-Thiodiethanol; 2,2'-Thiobis(ethanol); Bis(2-hydroxyethyl) sulfide; Thiodiethylene glycol; THIODIGLYCOL; 2,2'-Thiodiethanol; β,β'-dihydroxydiethyl sulfidl; β-thiodiglycol; β-hydroxyethyl sulfidl; 2-hydroxyethyl sulfidl; bis(β-hydroxyethyl)sulfidl; Glyecine l; Kromfax Solvenl; Tedegyl; 2,2′-Thiobis(ethanol); Thiodiglycol; 2,2′-Thiodiethanol; 2-[(2-hydroxyethyl)thio]ethanol; 2,2'-硫代二乙醇; 2,2′-硫代双乙醇; 二(2－羟乙基)硫醚; 硫代二甘醇; 硫代双乙醇; 2,2′-硫基二乙醇

Database IDs

• CAS Number: 111-48-8
• EC Number: 203-874-3
• MDL Number: MFCD00002910
• Beilstein Number: 1236325
• Merck Index: 149330
• PubChem SID: 162088275; 24889113; 24850185
• PubChem CID: 5447
• CHEMBL: 444480
• Chemspider ID: 13881956
• Unique Ingredient Identifier: 9BW5T43J04
• Wikipedia Title: Thiodiglycol

CALCULATED PROPERTIES

• Acid pKa: 15.243555
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.67599535
• LogD (pH = 7.4): -0.67599535
• Log P: -0.67599535
• Molar Refractivity: 31.8827 cm^3
• Polarizability: 12.42618 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Clear to pale-yellow liquid
• Melting Point: -16 °C(lit.); -16°C; -16°C; -17 - -16°C; -18 °C
• Boiling Point: 164-166 °C/20 mmHg(lit.); 164-166°C/20mm; 165 °C at 14 mmHg (1.9 kPa) or decomposition at 282 °C at normal pressure; 284 °C
• Flash Point: 113 °C; 160 °C (DIN 51758); 160°C(320°F); 235.4 °F
• Density: 1.221; 1.221 g/mL at 25 °C(lit.); ca. 1.18 g/cm^3 at 20 °C
• Refractive Index: 1.5210; n20/D 1.521; n20/D 1.5215(lit.); n20/D 1.522
• Vapor Pressure: < 1 hPa at 20 °C
• Hydrophobicity(logP): -0.81

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: KM2975000; XR1700000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36; R:36
• Safety Statements: 2; R
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P280-P264-P305+P351+P338-P337+P313; 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: ≥95.0% (GC); ≥98.5% (GC); ≥99%; ≥99.0%; ≥99.0% (GC); 95%; 99%
• Grade: puriss.; purum
• Suitability: suitable for amino acid analysis
• Linear Formula: S(CH2CH2OH)2

DETAILS

MP Biomedicals - 02103039

1 ml = approx. 1.18 g
Useful antioxidant in amino acid determinations by the method of Stein and Moore, J. Biol. Chem. , 192 : 668, (1951).
NOT FOR EXPORT

Sigma Aldrich - 88559

Application
Suitable as an antioxidant in amino acid determination according to Moore and Stein1, suitable as water soluble mounting medium for high resolution optical microscopy according to Staudt, T. et al.2

Sigma Aldrich - 166782

Packaging
100, 500 g in glass bottle