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

• ChemBase ID: 2220
• Molecular Formular: C4H10O2S2
• Molecular Mass: 154.251
• Monoisotopic Mass: 154.01222156
• SMILES: OCCSSCCO
• Canonical SMILES: OCCSSCCO
• InChI: InChI=1S/C4H10O2S2/c5-1-3-7-8-4-2-6/h5-6H,1-4H2
• InChIKey: KYNFOMQIXZUKRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxyethyl)disulfanyl]ethan-1-ol
• IUPAC Traditional name: 2-hydroxyethyl disulfide
• Synonyms: Di(2-hydroxyethyl) disulfide; 2,2'-Dithiodiethanol; Bis(2-hydroxyethyl) disulfide; bis(2-HYDROXYETHYL)DISULFIDE; 2-Hydroxyethyl Disulfide; 2,2′-Dithiodiethanol; 2,2′-Dithiodiethanol; Bis(2-hydroxyethyl) disulfide; 2-Hydroxyethyl disulfide; 双(2-羟基乙基)二硫醚; 2-羟乙基二硫化物; 2,2′-二硫二乙醇; 2,2′-二硫二乙醇; 双(2-羟乙基)二硫代; 2-羟乙基二硫化物

Database IDs

• CAS Number: 3570-55-6; 1892-29-1
• EC Number: 217-576-6
• MDL Number: MFCD00002906
• Beilstein Number: 1735851
• PubChem SID: 160965673; 24867387; 46508790; 24863744
• PubChem CID: 15906

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.137789
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.53899974
• LogD (pH = 7.4): -0.5389998
• Log P: -0.53899974
• Molar Refractivity: 39.897 cm^3
• Polarizability: 15.5334835 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.03
• LOG S: -0.63
• Solubility (Water): 3.65e+01 g/l

PROPERTIES

Physical Property

• Melting Point: 25-27 °C(lit.); ca 25°C
• Boiling Point: 158-163 °C/3.5 mmHg(lit.); 158-163°C/3.5mm
• Flash Point: >110°C(230°F); 112 °C; 233.6 °F
• Density: 1.261; 1.261 g/mL at 25 °C(lit.); 1.29 g/mL at 20 °C(lit.)
• Refractive Index: 1.5700; n20/D 1.567; n20/D 1.57(lit.)

Safety Information

• RTECS: KK7525000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 25-41
• Safety Statements: 26-36/39-45-60; 26-39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338; P280-P301+P310-P305+P351+P338-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ~90% (GC); tech. 90%
• Grade: technical; technical grade
• Linear Formula: HOCH2CH2SSCH2CH2OH

DETAILS

DrugBank - DB02486

Drug information: experimental

Sigma Aldrich - 380474

Packaging
50, 250 mL in glass bottle