ethyl 1-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxylate

C17H25NO2S — CID 6460106

IUPACethyl 1-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CCSc2ccc(C)cc2)C1
InChIInChI=1S/C17H25NO2S/c1-3-20-17(19)15-5-4-10-18(13-15)11-12-21-16-8-6-14(2)7-9-16/h6-9,15H,3-5,10-13H2,1-2H3
InChIKeyNCLDUOJVQKYKQU-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.36
Rot. Bonds6

About ethyl 1-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxylate

ethyl 1-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxylate (PubChem CID 6460106) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is ethyl 1-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxylate
PubChem CID6460106
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Nameethyl 1-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CCSc2ccc(C)cc2)C1
InChIInChI=1S/C17H25NO2S/c1-3-20-17(19)15-5-4-10-18(13-15)11-12-21-16-8-6-14(2)7-9-16/h6-9,15H,3-5,10-13H2,1-2H3
InChIKeyNCLDUOJVQKYKQU-UHFFFAOYSA-N
XLogP3.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxylate (CID 6460106) is ethyl 1-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(CCSc2ccc(C)cc2)C1.
What is the InChIKey of ethyl 1-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxylate?
The InChIKey is NCLDUOJVQKYKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-3-20-17(19)15-5-4-10-18(13-15)11-12-21-16-8-6-14(2)7-9-16/h6-9,15H,3-5,10-13H2,1-2H3.
What are the key properties of ethyl 1-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxylate?
ethyl 1-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxylate has a molecular weight of 307.46 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxylate is sourced from PubChem (CID 6460106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).