ethyl 2-[(2-ethoxy-2-oxoethyl)sulfanyl]acetate

• ChemBase ID: 146867
• Molecular Formular: C8H14O4S
• Molecular Mass: 206.25936
• Monoisotopic Mass: 206.06127993
• SMILES: CCOC(=O)CSCC(=O)OCC
• Canonical SMILES: CCOC(=O)CSCC(=O)OCC
• InChI: InChI=1S/C8H14O4S/c1-3-11-7(9)5-13-6-8(10)12-4-2/h3-6H2,1-2H3
• InChIKey: TVCSSJHLVLMADJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2-ethoxy-2-oxoethyl)sulfanyl]acetate
• IUPAC Traditional name: ethyl 2-[(2-ethoxy-2-oxoethyl)sulfanyl]acetate
• Synonyms: 3-Thiaglutaric acid diethyl ester; Diethyl 2,2′-thiodiacetate; Diethyl thioglycolate; 2,2′-硫代二乙酸二乙酯; 硫代二乙酸二乙酯

Database IDs

• CAS Number: 925-47-3
• EC Number: 213-117-9
• MDL Number: MFCD00087932
• PubChem SID: 24878976; 162241059
• PubChem CID: 70216

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5622824
• LogD (pH = 7.4): 0.5622824
• Log P: 0.5622824
• Molar Refractivity: 50.3915 cm^3
• Polarizability: 20.13962 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-72 °C(lit.)
• Boiling Point: 252-253 °C(lit.)
• Density: 1.146 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.467(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

• Purity: 96%
• Linear Formula: (CH3CH2OCOCH2)2S