N-nonyl-3-sulfanylpropanamide

• ChemBase ID: 141146
• Molecular Formular: C12H25NOS
• Molecular Mass: 231.398
• Monoisotopic Mass: 231.16568543
• SMILES: CCCCCCCCCNC(=O)CCS
• Canonical SMILES: CCCCCCCCCNC(=O)CCS
• InChI: InChI=1S/C12H25NOS/c1-2-3-4-5-6-7-8-10-13-12(14)9-11-15/h15H,2-11H2,1H3,(H,13,14)
• InChIKey: CKRXZOZYQYDWIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-nonyl-3-sulfanylpropanamide
• IUPAC Traditional name: N-nonyl-3-sulfanylpropanamide
• Synonyms: C9-1AT; 3-Mercapto-N-nonylpropionamide; 3-巯基-N-壬基丙酰胺

Database IDs

• MDL Number: MFCD10565634
• PubChem SID: 162235381
• PubChem CID: 53345090

CALCULATED PROPERTIES

• Acid pKa: 10.12198
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.4112544
• LogD (pH = 7.4): 3.4105005
• Log P: 3.4112642
• Molar Refractivity: 68.6714 cm^3
• Polarizability: 27.097971 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-49 °C
• Flash Point: 110 °C; 230 °F

Safety Information

• Storage Temperature: -20°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C12H25NOS

DETAILS

Sigma Aldrich - 686492

Application
Organic thiol for SAMs.1
Packaging
500 mg in glass bottle