2-(4-methylpiperidine-1-carbothioylsulfanyl)acetic acid

• ChemBase ID: 247616
• Molecular Formular: C9H15NO2S2
• Molecular Mass: 233.3509
• Monoisotopic Mass: 233.05442073
• SMILES: C(=S)(N1CCC(CC1)C)SCC(=O)O
• Canonical SMILES: CC1CCN(CC1)C(=S)SCC(=O)O
• InChI: InChI=1S/C9H15NO2S2/c1-7-2-4-10(5-3-7)9(13)14-6-8(11)12/h7H,2-6H2,1H3,(H,11,12)
• InChIKey: FYAKCSHLBGKNDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperidine-1-carbothioylsulfanyl)acetic acid
• IUPAC Traditional name: (4-methylpiperidine-1-carbothioylsulfanyl)acetic acid
• Synonyms: {[(4-methylpiperidin-1-yl)carbonothioyl]thio}acetic acid

Database IDs

• CAS Number: 6499-12-3
• MDL Number: MFCD06655445
• PubChem SID: 164303526
• PubChem CID: 2560525

CALCULATED PROPERTIES

• Acid pKa: 4.594502
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0295361
• LogD (pH = 7.4): -0.74617517
• Log P: 1.9848887
• Molar Refractivity: 63.0923 cm^3
• Polarizability: 24.760798 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%