decyl 2-sulfanylacetate

• ChemBase ID: 108120
• Molecular Formular: C12H24O2S
• Molecular Mass: 232.38276
• Monoisotopic Mass: 232.14970101
• SMILES: CCCCCCCCCCOC(=O)CS
• Canonical SMILES: CCCCCCCCCCOC(=O)CS
• InChI: InChI=1S/C12H24O2S/c1-2-3-4-5-6-7-8-9-10-14-12(13)11-15/h15H,2-11H2,1H3
• InChIKey: LMDIIDPLWVGXKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decyl 2-sulfanylacetate
• IUPAC Traditional name: decyl 2-sulfanylacetate
• Synonyms: DECYL MERCAPTOACETATE; n-DECYL THIOGLYCOLATE

Database IDs

• CAS Number: 45163-99-3
• EC Number: 256-198-6
• PubChem SID: 162088347
• PubChem CID: 170755

CALCULATED PROPERTIES

• Acid pKa: 9.32802
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1403646
• LogD (pH = 7.4): 4.1356974
• Log P: 4.1404247
• Molar Refractivity: 66.7216 cm^3
• Polarizability: 26.653973 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206125

MP Biomedicals Rare Chemical collection