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

• ChemBase ID: 146052
• Molecular Formular: C6H14O2S2
• Molecular Mass: 182.30416
• Monoisotopic Mass: 182.04352169
• SMILES: C(COCCS)OCCS
• Canonical SMILES: SCCOCCOCCS
• InChI: InChI=1S/C6H14O2S2/c9-5-3-7-1-2-8-4-6-10/h9-10H,1-6H2
• InChIKey: HCZMHWVFVZAHCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-sulfanylethoxy)ethoxy]ethane-1-thiol
• IUPAC Traditional name: 2-[2-(2-sulfanylethoxy)ethoxy]ethanethiol
• Synonyms: 1,2-Bis(2-mercaptoethoxy)ethane; 3,6-Dioxa-1,8-octane-dithiol; 2,2′-(Ethylenedioxy)diethanethiol; 1,2-双(2-乙氧基硫醇)乙烷; 3,6-二氧-1,8-辛二硫醇; 2,2′-(1,2-乙二基双氧代)双乙硫醇

Database IDs

• CAS Number: 14970-87-7
• EC Number: 239-044-2
• MDL Number: MFCD00015873
• Beilstein Number: 1901671
• PubChem SID: 162240251; 24870251
• PubChem CID: 84733

CALCULATED PROPERTIES

• Acid pKa: 9.666201
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.88826627
• LogD (pH = 7.4): 0.8861134
• Log P: 0.8882938
• Molar Refractivity: 49.0058 cm^3
• Polarizability: 19.289103 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 225 °C(lit.)
• Flash Point: 100 °C; 212 °F
• Density: 1.12 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.509(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 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-H330-H335
• GHS Precautionary statements: P260-P284-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 95%
• Linear Formula: HSCH2CH2OCH2CH2OCH2CH2SH

DETAILS

Sigma Aldrich - 465178

Packaging
100, 500 mL in glass bottle