N-(3-{[5-(2H3)acetamido-2-hydroxyphenyl]disulfanyl}-4-hydroxyphenyl)(2H3)acetamide

• ChemBase ID: 172761
• Molecular Formular: C16H16N2O4S2
• Molecular Mass: 364.43924
• Monoisotopic Mass: 364.055149
• SMILES: c1(ccc(cc1SSc1cc(ccc1O)NC(=O)C)NC(=O)C)O
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)SSc1cc(ccc1O)NC(=O)C)O
• InChI: InChI=1S/C16H16N2O4S2/c1-9(19)17-11-3-5-13(21)15(7-11)23-24-16-8-12(18-10(2)20)4-6-14(16)22/h3-8,21-22H,1-2H3,(H,17,19)(H,18,20)
• InChIKey: RKYJNUFUOUFMRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[5-(^2H₃)acetamido-2-hydroxyphenyl]disulfanyl}-4-hydroxyphenyl)(^2H₃)acetamide
• IUPAC Traditional name: N-(3-{[5-(^2H₃)acetamido-2-hydroxyphenyl]disulfanyl}-4-hydroxyphenyl)(^2H₃)acetamide
• Synonyms: N-(4-Hydroxy-3-mercaptophenyl)acetamide-d6 Disulfide; 3'-Mercaptoacetaminophen-d6 Disulfide

Database IDs

• CAS Number: 1330165-42-8
• PubChem SID: 164228671
• PubChem CID: 71750013

CALCULATED PROPERTIES

• Acid pKa: 8.463786
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.4415662
• LogD (pH = 7.4): 2.4055927
• Log P: 2.442035
• Molar Refractivity: 96.148 cm^3
• Polarizability: 37.03725 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol

DETAILS

Toronto Research Chemicals - M250902

A labelled metabolite of Acetaminophen.