tridecyl 3-sulfanylpropanoate

• ChemBase ID: 111883
• Molecular Formular: C16H32O2S
• Molecular Mass: 288.48908
• Monoisotopic Mass: 288.21230126
• SMILES: CCCCCCCCCCCCCOC(=O)CCS
• Canonical SMILES: CCCCCCCCCCCCCOC(=O)CCS
• InChI: InChI=1S/C16H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-14-18-16(17)13-15-19/h19H,2-15H2,1H3
• InChIKey: MJNLAPRQQJZBQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tridecyl 3-sulfanylpropanoate
• IUPAC Traditional name: tridecyl 3-sulfanylpropanoate
• Synonyms: TRIDECYL 3-MERCAPTOPROPIONATE

Database IDs

• CAS Number: 50727-77-0
• PubChem SID: 162097128
• PubChem CID: 116961

CALCULATED PROPERTIES

• Acid pKa: 10.111909
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.9186897
• LogD (pH = 7.4): 5.9179177
• Log P: 5.9186993
• Molar Refractivity: 85.1256 cm^3
• Polarizability: 34.023952 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05221545

MP Biomedicals Rare Chemical collection