methyl 2-(4-methylpiperidine-1-carbothioylsulfanyl)acetate

• ChemBase ID: 248293
• Molecular Formular: C10H17NO2S2
• Molecular Mass: 247.37748
• Monoisotopic Mass: 247.07007079
• SMILES: C(=S)(N1CCC(CC1)C)SCC(=O)OC
• Canonical SMILES: COC(=O)CSC(=S)N1CCC(CC1)C
• InChI: InChI=1S/C10H17NO2S2/c1-8-3-5-11(6-4-8)10(14)15-7-9(12)13-2/h8H,3-7H2,1-2H3
• InChIKey: JKUFVJOSSOHWAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660530
• PubChem SID: 164304203
• PubChem CID: 4962091

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1307828
• LogD (pH = 7.4): 2.1307828
• Log P: 2.1307828
• Molar Refractivity: 67.8614 cm^3
• Polarizability: 26.851313 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.571

Product Information

• Purity: 95%