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

C18H28ClNO2S — CID 6459936

IUPACethyl 1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCN(CCCSc2ccc(C)cc2)CC1.Cl
InChIInChI=1S/C18H27NO2S.ClH/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;1H
InChIKeyBWBIDOFFYXOYSF-UHFFFAOYSA-N
MW357.95 g/mol
LogP4.17
Rot. Bonds7

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

ethyl 1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride (PubChem CID 6459936) has the molecular formula C18H28ClNO2S and a molecular weight of 357.95 g/mol. Its IUPAC name is ethyl 1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride
PubChem CID6459936
Molecular FormulaC18H28ClNO2S
Molecular Weight357.95 g/mol
Exact Mass357.15
IUPAC Nameethyl 1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCN(CCCSc2ccc(C)cc2)CC1.Cl
InChIInChI=1S/C18H27NO2S.ClH/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;1H
InChIKeyBWBIDOFFYXOYSF-UHFFFAOYSA-N
XLogP4.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.95
LogP ≤ 54.17
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;hydrochloride?
The IUPAC name of ethyl 1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride (CID 6459936) is ethyl 1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride is CCOC(=O)C1CCN(CCCSc2ccc(C)cc2)CC1.Cl.
What is the InChIKey of ethyl 1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride?
The InChIKey is BWBIDOFFYXOYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2S.ClH/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;1H.
What are the key properties of ethyl 1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride?
ethyl 1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride has a molecular weight of 357.95 g/mol, XLogP of 4.17, 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;hydrochloride is sourced from PubChem (CID 6459936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).