tridecyl 2-sulfanylacetate

• ChemBase ID: 111888
• Molecular Formular: C15H30O2S
• Molecular Mass: 274.4625
• Monoisotopic Mass: 274.1966512
• SMILES: CCCCCCCCCCCCCOC(=O)CS
• Canonical SMILES: CCCCCCCCCCCCCOC(=O)CS
• InChI: InChI=1S/C15H30O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-15(16)14-18/h18H,2-14H2,1H3
• InChIKey: BANFORNDDZWGFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tridecyl 2-sulfanylacetate
• IUPAC Traditional name: tridecyl 2-sulfanylacetate
• Synonyms: TRIDECYL THIOGLYCOLATE

Database IDs

• CAS Number: 50727-78-1
• PubChem SID: 162097218
• PubChem CID: 3016551

CALCULATED PROPERTIES

• Acid pKa: 9.32802
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.474071
• LogD (pH = 7.4): 5.4694037
• Log P: 5.4741306
• Molar Refractivity: 80.5246 cm^3
• Polarizability: 32.18329 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05221569

MP Biomedicals Rare Chemical collection