2,2-bis({[(2-sulfanylacetyl)oxy]methyl})butyl 2-sulfanylacetate

• ChemBase ID: 138493
• Molecular Formular: C12H20O6S3
• Molecular Mass: 356.4786
• Monoisotopic Mass: 356.04220136
• SMILES: CCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS
• Canonical SMILES: SCC(=O)OCC(COC(=O)CS)(COC(=O)CS)CC
• InChI: InChI=1S/C12H20O6S3/c1-2-12(6-16-9(13)3-19,7-17-10(14)4-20)8-18-11(15)5-21/h19-21H,2-8H2,1H3
• InChIKey: KAJBSGLXSREIHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-bis({[(2-sulfanylacetyl)oxy]methyl})butyl 2-sulfanylacetate
• IUPAC Traditional name: 2,2-bis({[(2-sulfanylacetyl)oxy]methyl})butyl 2-sulfanylacetate
• Synonyms: Trimethylolpropane tris(2-mercaptoacetate); 三羟甲基丙烷三(2-巯基乙酸酯)

Database IDs

• CAS Number: 10193-96-1
• EC Number: 233-480-7
• MDL Number: MFCD00046836
• PubChem SID: 162232748; 24863822
• PubChem CID: 82439

CALCULATED PROPERTIES

• Acid pKa: 8.850895
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.98964614
• LogD (pH = 7.4): 0.9756441
• Log P: 0.9898258
• Molar Refractivity: 85.4961 cm^3
• Polarizability: 34.43645 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 245 °C/1 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.28 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.529(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Grade: technical grade
• Linear Formula: (HSCH2CO2CH2)3CC2H5