dodecanethioamide

• ChemBase ID: 282022
• Molecular Formular: C12H25NS
• Molecular Mass: 215.3986
• Monoisotopic Mass: 215.17077081
• SMILES: C(=S)(N)CCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCC(=S)N
• InChI: InChI=1S/C12H25NS/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H2,13,14)
• InChIKey: ZFYXIWVLZSNNCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecanethioamide
• IUPAC Traditional name: dodecanethioamide
• Synonyms: dodecanethioamide

Database IDs

• MDL Number: MFCD16622217
• PubChem SID: 180667553
• PubChem CID: 11629886

CALCULATED PROPERTIES

• Acid pKa: 13.024907
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.561219
• LogD (pH = 7.4): 4.56122
• Log P: 4.561235
• Molar Refractivity: 68.4927 cm^3
• Polarizability: 27.465206 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.036

Product Information

• Purity: 95%