ethyl 1-(3-phenylsulfanylpropyl)piperidine-4-carboxylate

C17H25NO2S — CID 6460765

IUPACethyl 1-(3-phenylsulfanylpropyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCCSc2ccccc2)CC1
InChIInChI=1S/C17H25NO2S/c1-2-20-17(19)15-9-12-18(13-10-15)11-6-14-21-16-7-4-3-5-8-16/h3-5,7-8,15H,2,6,9-14H2,1H3
InChIKeyCPTBTLQPQOIJLT-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.44
Rot. Bonds7

About ethyl 1-(3-phenylsulfanylpropyl)piperidine-4-carboxylate

ethyl 1-(3-phenylsulfanylpropyl)piperidine-4-carboxylate (PubChem CID 6460765) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is ethyl 1-(3-phenylsulfanylpropyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-phenylsulfanylpropyl)piperidine-4-carboxylate
PubChem CID6460765
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Nameethyl 1-(3-phenylsulfanylpropyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCCSc2ccccc2)CC1
InChIInChI=1S/C17H25NO2S/c1-2-20-17(19)15-9-12-18(13-10-15)11-6-14-21-16-7-4-3-5-8-16/h3-5,7-8,15H,2,6,9-14H2,1H3
InChIKeyCPTBTLQPQOIJLT-UHFFFAOYSA-N
XLogP3.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.44
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-phenylsulfanylpropyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(3-phenylsulfanylpropyl)piperidine-4-carboxylate (CID 6460765) is ethyl 1-(3-phenylsulfanylpropyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-phenylsulfanylpropyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(3-phenylsulfanylpropyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(CCCSc2ccccc2)CC1.
What is the InChIKey of ethyl 1-(3-phenylsulfanylpropyl)piperidine-4-carboxylate?
The InChIKey is CPTBTLQPQOIJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-2-20-17(19)15-9-12-18(13-10-15)11-6-14-21-16-7-4-3-5-8-16/h3-5,7-8,15H,2,6,9-14H2,1H3.
What are the key properties of ethyl 1-(3-phenylsulfanylpropyl)piperidine-4-carboxylate?
ethyl 1-(3-phenylsulfanylpropyl)piperidine-4-carboxylate has a molecular weight of 307.46 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-phenylsulfanylpropyl)piperidine-4-carboxylate is sourced from PubChem (CID 6460765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).