ethyl 3-[(2-methoxy-2-oxoethyl)sulfanyl]propanoate

• ChemBase ID: 151873
• Molecular Formular: C8H14O4S
• Molecular Mass: 206.25936
• Monoisotopic Mass: 206.06127993
• SMILES: CCOC(=O)CCSCC(=O)OC
• Canonical SMILES: CCOC(=O)CCSCC(=O)OC
• InChI: InChI=1S/C8H14O4S/c1-3-12-7(9)4-5-13-6-8(10)11-2/h3-6H2,1-2H3
• InChIKey: JHXZXUGHSUTQTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(2-methoxy-2-oxoethyl)sulfanyl]propanoate
• IUPAC Traditional name: ethyl 3-[(2-methoxy-2-oxoethyl)sulfanyl]propanoate
• Synonyms: Ethyl 3-[(2-methoxy-2-oxoethyl)thio]propanoate; Ethyl 3-[(2-methoxy-2-oxoethyl)thio]propionate; 3-[(2-甲氧基-2-氧乙基)硫代]丙酸乙酯

Database IDs

• CAS Number: 109483-00-3
• MDL Number: MFCD03427283
• PubChem SID: 24880342; 162246019
• PubChem CID: 5189429

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6500431
• LogD (pH = 7.4): 0.6500431
• Log P: 0.6500431
• Molar Refractivity: 50.2439 cm^3
• Polarizability: 20.136627 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 255-256 °C(lit.)
• Refractive Index: n20/D 1.4710(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 96%
• Bulk Density: 1.119 g/mL
• Linear Formula: H3CO2CCH2SCH2CH2CO2C2H5

DETAILS

Sigma Aldrich - 567078

Packaging
1, 5 g in glass bottle