3-(dodecyloxy)propanethioamide

• ChemBase ID: 282021
• Molecular Formular: C15H31NOS
• Molecular Mass: 273.47774
• Monoisotopic Mass: 273.21263562
• SMILES: C(=S)(CCOCCCCCCCCCCCC)N
• Canonical SMILES: CCCCCCCCCCCCOCCC(=S)N
• InChI: InChI=1S/C15H31NOS/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-15(16)18/h2-14H2,1H3,(H2,16,18)
• InChIKey: SIKJVHRDYVNDEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dodecyloxy)propanethioamide
• IUPAC Traditional name: 3-(dodecyloxy)propanethioamide
• Synonyms: 3-(dodecyloxy)propanethioamide

Database IDs

• MDL Number: MFCD16622216
• PubChem SID: 180667552
• PubChem CID: 47003661

CALCULATED PROPERTIES

• Acid pKa: 12.692906
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.8028874
• LogD (pH = 7.4): 4.8028893
• Log P: 4.802921
• Molar Refractivity: 84.2912 cm^3
• Polarizability: 33.653545 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.45

Product Information

• Purity: 95%