2-(piperidine-1-carbothioylsulfanyl)acetic acid

• ChemBase ID: 121885
• Molecular Formular: C8H13NO2S2
• Molecular Mass: 219.32432
• Monoisotopic Mass: 219.03877066
• SMILES: C(=S)(N1CCCCC1)SCC(=O)O
• Canonical SMILES: S=C(N1CCCCC1)SCC(=O)O
• InChI: InChI=1S/C8H13NO2S2/c10-7(11)6-13-8(12)9-4-2-1-3-5-9/h1-6H2,(H,10,11)
• InChIKey: OKGGXLDTGBINSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidine-1-carbothioylsulfanyl)acetic acid
• IUPAC Traditional name: (piperidine-1-carbothioylsulfanyl)acetic acid
• Synonyms: 2-((piperidine-1-carbonothioyl)thio)acetic acid

Database IDs

• PubChem SID: 162216238
• PubChem CID: 765738

CALCULATED PROPERTIES

• Acid pKa: 4.5349994
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.68935776
• LogD (pH = 7.4): -1.0825977
• Log P: 1.6978695
• Molar Refractivity: 58.5437 cm^3
• Polarizability: 22.923431 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true