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

C18H27NO2S — CID 6459937

IUPACethyl 1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCCSc2ccc(C)cc2)CC1
InChIInChI=1S/C18H27NO2S/c1-3-21-18(20)16-9-12-19(13-10-16)11-4-14-22-17-7-5-15(2)6-8-17/h5-8,16H,3-4,9-14H2,1-2H3
InChIKeyMWGNRNUQIJDUBT-UHFFFAOYSA-N
MW321.49 g/mol
LogP3.75
Rot. Bonds7

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

ethyl 1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylate (PubChem CID 6459937) has the molecular formula C18H27NO2S and a molecular weight of 321.49 g/mol. Its IUPAC name is ethyl 1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylate
PubChem CID6459937
Molecular FormulaC18H27NO2S
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC Nameethyl 1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCCSc2ccc(C)cc2)CC1
InChIInChI=1S/C18H27NO2S/c1-3-21-18(20)16-9-12-19(13-10-16)11-4-14-22-17-7-5-15(2)6-8-17/h5-8,16H,3-4,9-14H2,1-2H3
InChIKeyMWGNRNUQIJDUBT-UHFFFAOYSA-N
XLogP3.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylate (CID 6459937) is ethyl 1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CCCSc2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylate?
The InChIKey is MWGNRNUQIJDUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2S/c1-3-21-18(20)16-9-12-19(13-10-16)11-4-14-22-17-7-5-15(2)6-8-17/h5-8,16H,3-4,9-14H2,1-2H3.
What are the key properties of ethyl 1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylate?
ethyl 1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylate has a molecular weight of 321.49 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylate is sourced from PubChem (CID 6459937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).