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

C17H24Cl2NO2S- — CID 53351959

IUPACethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate chloride
SMILESCCOC(=O)C1CCN(CCCSc2ccc(Cl)cc2)CC1.[Cl-]
InChIInChI=1S/C17H24ClNO2S.ClH/c1-2-21-17(20)14-8-11-19(12-9-14)10-3-13-22-16-6-4-15(18)5-7-16;/h4-7,14H,2-3,8-13H2,1H3;1H/p-1
InChIKeyJROIZAYYZLHLDS-UHFFFAOYSA-M
MW377.36 g/mol
LogP1.10
Rot. Bonds7

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

ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate chloride (PubChem CID 53351959) has the molecular formula C17H24Cl2NO2S- and a molecular weight of 377.36 g/mol. Its IUPAC name is ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate chloride.

Molecular Properties

Compound Nameethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate chloride
PubChem CID53351959
Molecular FormulaC17H24Cl2NO2S-
Molecular Weight377.36 g/mol
Exact Mass376.09
IUPAC Nameethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate chloride
SMILESCCOC(=O)C1CCN(CCCSc2ccc(Cl)cc2)CC1.[Cl-]
InChIInChI=1S/C17H24ClNO2S.ClH/c1-2-21-17(20)14-8-11-19(12-9-14)10-3-13-22-16-6-4-15(18)5-7-16;/h4-7,14H,2-3,8-13H2,1H3;1H/p-1
InChIKeyJROIZAYYZLHLDS-UHFFFAOYSA-M
XLogP1.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 51.10
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-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate chloride?
The IUPAC name of ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate chloride (CID 53351959) is ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate chloride.
What is the SMILES notation for ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate chloride?
The canonical SMILES for ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate chloride is CCOC(=O)C1CCN(CCCSc2ccc(Cl)cc2)CC1.[Cl-].
What is the InChIKey of ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate chloride?
The InChIKey is JROIZAYYZLHLDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H24ClNO2S.ClH/c1-2-21-17(20)14-8-11-19(12-9-14)10-3-13-22-16-6-4-15(18)5-7-16;/h4-7,14H,2-3,8-13H2,1H3;1H/p-1.
What are the key properties of ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate chloride?
ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate chloride has a molecular weight of 377.36 g/mol, XLogP of 1.10, 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-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate chloride is sourced from PubChem (CID 53351959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).