ethyl 4-[(2-ethoxy-2-oxoethyl)sulfanyl]butanoate

• ChemBase ID: 82620
• Molecular Formular: C10H18O4S
• Molecular Mass: 234.31252
• Monoisotopic Mass: 234.09258006
• SMILES: O=C(CCCSCC(=O)OCC)OCC
• Canonical SMILES: CCOC(=O)CCCSCC(=O)OCC
• InChI: InChI=1S/C10H18O4S/c1-3-13-9(11)6-5-7-15-8-10(12)14-4-2/h3-8H2,1-2H3
• InChIKey: QAUACNHILIEKFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(2-ethoxy-2-oxoethyl)sulfanyl]butanoate
• IUPAC Traditional name: ethyl 4-[(2-ethoxy-2-oxoethyl)sulfanyl]butanoate
• Synonyms: Ethyl 4-[(2-ethoxy-2-oxoethyl)sulphanyl]butanoate; Ethyl 4-[(2-ethoxy-2-oxoethyl)thio]butyrate; Ethyl 4-[(2-ethoxy-2-oxoethyl)thio]butanoate

Database IDs

• CAS Number: 63449-37-6
• MDL Number: MFCD00085074
• PubChem SID: 162069739
• PubChem CID: 2778847

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2955122
• LogD (pH = 7.4): 1.2955122
• Log P: 1.2955122
• Molar Refractivity: 59.7475 cm^3
• Polarizability: 23.791836 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120°C/2mm

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%