methyl 2-(2,6-dimethylpiperidine-1-carbothioylsulfanyl)acetate

• ChemBase ID: 248299
• Molecular Formular: C11H19NO2S2
• Molecular Mass: 261.40406
• Monoisotopic Mass: 261.08572085
• SMILES: N1(C(=S)SCC(=O)OC)C(CCCC1C)C
• Canonical SMILES: COC(=O)CSC(=S)N1C(C)CCCC1C
• InChI: InChI=1S/C11H19NO2S2/c1-8-5-4-6-9(2)12(8)11(15)16-7-10(13)14-3/h8-9H,4-7H2,1-3H3
• InChIKey: XYMBVLYWOBXTEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660531
• PubChem SID: 164304209
• PubChem CID: 4962092

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6769137
• LogD (pH = 7.4): 2.6769137
• Log P: 2.6769137
• Molar Refractivity: 72.1504 cm^3
• Polarizability: 28.692062 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.09

Product Information

• Purity: 95%