2-(3-methylpiperidine-1-carbothioylsulfanyl)acetic acid

• ChemBase ID: 247615
• Molecular Formular: C9H15NO2S2
• Molecular Mass: 233.3509
• Monoisotopic Mass: 233.05442073
• SMILES: C(=S)(N1CC(CCC1)C)SCC(=O)O
• Canonical SMILES: CC1CCCN(C1)C(=S)SCC(=O)O
• InChI: InChI=1S/C9H15NO2S2/c1-7-3-2-4-10(5-7)9(13)14-6-8(11)12/h7H,2-6H2,1H3,(H,11,12)
• InChIKey: MVHAGEYWNWUNDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylpiperidine-1-carbothioylsulfanyl)acetic acid
• IUPAC Traditional name: (3-methylpiperidine-1-carbothioylsulfanyl)acetic acid
• Synonyms: {[(3-methylpiperidin-1-yl)carbonothioyl]thio}acetic acid

Database IDs

• CAS Number: 6499-11-2
• MDL Number: MFCD06655444
• PubChem SID: 164303525
• PubChem CID: 4962040

CALCULATED PROPERTIES

• Acid pKa: 4.594489
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1074785
• LogD (pH = 7.4): -0.66823214
• Log P: 2.0628424
• Molar Refractivity: 63.0153 cm^3
• Polarizability: 24.760805 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.32

Product Information

• Purity: 95%