1,6-bis[(2-sulfanylacetyl)oxy]hexan-2-yl 2-sulfanylacetate

• ChemBase ID: 138971
• Molecular Formular: C12H20O6S3
• Molecular Mass: 356.4786
• Monoisotopic Mass: 356.04220136
• SMILES: C(CCOC(=O)CS)CC(COC(=O)CS)OC(=O)CS
• Canonical SMILES: SCC(=O)OC(COC(=O)CS)CCCCOC(=O)CS
• InChI: InChI=1S/C12H20O6S3/c13-10(6-19)16-4-2-1-3-9(18-12(15)8-21)5-17-11(14)7-20/h9,19-21H,1-8H2
• InChIKey: STZADTBFGAIACP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-bis[(2-sulfanylacetyl)oxy]hexan-2-yl 2-sulfanylacetate
• IUPAC Traditional name: 1,6-bis[(2-sulfanylacetyl)oxy]hexan-2-yl 2-sulfanylacetate
• Synonyms: 1,2,6-Hexanetriol trithioglycolate; 1,2,6-己三醇三硫代乙醇酸酯

Database IDs

• CAS Number: 19759-80-9
• EC Number: 243-275-4
• MDL Number: MFCD00010018
• PubChem SID: 162233222
• PubChem CID: 89215

CALCULATED PROPERTIES

• Acid pKa: 8.850855
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1857699
• LogD (pH = 7.4): 1.1717666
• Log P: 1.1859496
• Molar Refractivity: 85.5692 cm^3
• Polarizability: 34.43645 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.281 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.526(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H20O6S3

DETAILS

Sigma Aldrich - 250368

Application
Chelating agent which imparts corrosion resistance to galvanized steel.