3-[(2-sulfanylacetyl)oxy]-2,2-bis({[(2-sulfanylacetyl)oxy]methyl})propyl 2-sulfanylacetate

• ChemBase ID: 138641
• Molecular Formular: C13H20O8S4
• Molecular Mass: 432.5531
• Monoisotopic Mass: 432.0041016
• SMILES: C(C(=O)OCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS)S
• Canonical SMILES: SCC(=O)OCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS
• InChI: InChI=1S/C13H20O8S4/c14-9(1-22)18-5-13(6-19-10(15)2-23,7-20-11(16)3-24)8-21-12(17)4-25/h22-25H,1-8H2
• InChIKey: RUDUCNPHDIMQCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-sulfanylacetyl)oxy]-2,2-bis({[(2-sulfanylacetyl)oxy]methyl})propyl 2-sulfanylacetate
• IUPAC Traditional name: 3-[(2-sulfanylacetyl)oxy]-2,2-bis({[(2-sulfanylacetyl)oxy]methyl})propyl 2-sulfanylacetate
• Synonyms: Pentaerythritol tetrakis(2-mercaptoacetate); 季戊四醇四巯基乙酸酯

Database IDs

• CAS Number: 10193-99-4
• EC Number: 233-482-8
• MDL Number: MFCD00022080
• PubChem SID: 24863820; 162232892
• PubChem CID: 82441

CALCULATED PROPERTIES

• Acid pKa: 8.725956
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.06806272
• LogD (pH = 7.4): -0.08673208
• Log P: -0.06782319
• Molar Refractivity: 99.6505 cm^3
• Polarizability: 40.21267 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 250 °C/1 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.385 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.547(lit.)

Safety Information

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

Product Information

• Grade: technical grade
• Linear Formula: (HSCH2CO2CH2)4C