dodecyl 2-sulfanylacetate

• ChemBase ID: 109054
• Molecular Formular: C14H28O2S
• Molecular Mass: 260.43592
• Monoisotopic Mass: 260.18100114
• SMILES: CCCCCCCCCCCCOC(=O)CS
• Canonical SMILES: CCCCCCCCCCCCOC(=O)CS
• InChI: InChI=1S/C14H28O2S/c1-2-3-4-5-6-7-8-9-10-11-12-16-14(15)13-17/h17H,2-13H2,1H3
• InChIKey: TVMDUMQNXXNGMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecyl 2-sulfanylacetate
• IUPAC Traditional name: dodecyl 2-sulfanylacetate
• Synonyms: LAURYL THIOGLYCOLATE

Database IDs

• CAS Number: 3746-39-2
• PubChem SID: 162094489
• PubChem CID: 19546

CALCULATED PROPERTIES

• Acid pKa: 9.32802
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.0295024
• LogD (pH = 7.4): 5.024835
• Log P: 5.029562
• Molar Refractivity: 75.9236 cm^3
• Polarizability: 30.339746 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05209643

MP Biomedicals Rare Chemical collection