2-(2,6-dimethylpiperidine-1-carbothioylsulfanyl)acetic acid

• ChemBase ID: 247618
• Molecular Formular: C10H17NO2S2
• Molecular Mass: 247.37748
• Monoisotopic Mass: 247.07007079
• SMILES: N1(C(=S)SCC(=O)O)C(CCCC1C)C
• Canonical SMILES: CC1CCCC(N1C(=S)SCC(=O)O)C
• InChI: InChI=1S/C10H17NO2S2/c1-7-4-3-5-8(2)11(7)10(14)15-6-9(12)13/h7-8H,3-6H2,1-2H3,(H,12,13)
• InChIKey: NCIPUDYBLPRKCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dimethylpiperidine-1-carbothioylsulfanyl)acetic acid
• IUPAC Traditional name: (2,6-dimethylpiperidine-1-carbothioylsulfanyl)acetic acid
• Synonyms: {[(2,6-dimethylpiperidin-1-yl)carbonothioyl]thio}acetic acid

Database IDs

• MDL Number: MFCD06655446
• PubChem SID: 164303528
• PubChem CID: 4962041

CALCULATED PROPERTIES

• Acid pKa: 4.646009
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6210542
• LogD (pH = 7.4): -0.15640612
• Log P: 2.5310197
• Molar Refractivity: 67.3813 cm^3
• Polarizability: 26.599594 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.839

Product Information

• Purity: 95%