N-{2-[(2Z)-dec-2-enoylsulfanyl]ethyl}acetamide

• ChemBase ID: 3457
• Molecular Formular: C14H25NO2S
• Molecular Mass: 271.4188
• Monoisotopic Mass: 271.16060005
• SMILES: C(=O)(/C=C\CCCCCCC)SCCNC(=O)C
• Canonical SMILES: CCCCCCC/C=C\C(=O)SCCNC(=O)C
• InChI: InChI=1S/C14H25NO2S/c1-3-4-5-6-7-8-9-10-14(17)18-12-11-15-13(2)16/h9-10H,3-8,11-12H2,1-2H3,(H,15,16)/b10-9-
• InChIKey: HYDKTIAWESXLEF-KTKRTIGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2Z)-dec-2-enoylsulfanyl]ethyl}acetamide
• IUPAC Traditional name: N-{2-[(2Z)-dec-2-enoylsulfanyl]ethyl}acetamide
• Synonyms: 2-Decenoyl N-Acetyl Cysteamine

Database IDs

• PubChem SID: 46507067; 160966896
• PubChem CID: 5288022

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.726048
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4830284
• LogD (pH = 7.4): 3.4830287
• Log P: 3.4830287
• Molar Refractivity: 79.2325 cm^3
• Polarizability: 30.655573 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.87
• LOG S: -4.58
• Solubility (Water): 7.17e-03 g/l

DETAILS

DrugBank - DB03813

Drug information: experimental