2-[(2-sulfanylacetyl)oxy]ethyl 2-sulfanylacetate

• ChemBase ID: 104804
• Molecular Formular: C6H10O4S2
• Molecular Mass: 210.2712
• Monoisotopic Mass: 210.0020508
• SMILES: SCC(=O)OCCOC(=O)CS
• Canonical SMILES: SCC(=O)OCCOC(=O)CS
• InChI: InChI=1S/C6H10O4S2/c7-5(3-11)9-1-2-10-6(8)4-12/h11-12H,1-4H2
• InChIKey: PSYGHMBJXWRQFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-sulfanylacetyl)oxy]ethyl 2-sulfanylacetate
• IUPAC Traditional name: 2-[(2-sulfanylacetyl)oxy]ethyl 2-sulfanylacetate
• Synonyms: ETHYLENEBISTHIOGLYCOLIC ACID; Ethylene glycol bismercaptoacetate; GLYCOL DIMERCAPTOACETATE; ETHYLENE GLYCOL BISTHIOGLYCOLATE

Database IDs

• CAS Number: 123-81-9
• EC Number: 204-653-4
• PubChem SID: 162093048
• PubChem CID: 61059

CALCULATED PROPERTIES

• Acid pKa: 9.026977
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.12658282
• LogD (pH = 7.4): 0.11724792
• Log P: 0.12670258
• Molar Refractivity: 48.515 cm^3
• Polarizability: 19.548468 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: AI6600000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2810
• Hazard Class: 6.1
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:22
• Safety Statements: S:36/37/39
• EU Classification: T1
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 153

Product Information

• Purity: >95%

DETAILS

MP Biomedicals - 05215306

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02157247

Purity: >95%
Liquid

MP Biomedicals - 05221662

MP Biomedicals Rare Chemical collection