1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]piperidine;oxalic acid

C17H24ClNO5S — CID 2924458

IUPAC1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]piperidine;oxalic acid
SMILESClc1ccc(SCCOCCN2CCCCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C15H22ClNOS.C2H2O4/c16-14-4-6-15(7-5-14)19-13-12-18-11-10-17-8-2-1-3-9-17;3-1(4)2(5)6/h4-7H,1-3,8-13H2;(H,3,4)(H,5,6)
InChIKeyAWYSHKVLYRTGOE-UHFFFAOYSA-N
MW389.90 g/mol
LogP3.09
Rot. Bonds7

About 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]piperidine;oxalic acid

1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]piperidine;oxalic acid (PubChem CID 2924458) has the molecular formula C17H24ClNO5S and a molecular weight of 389.90 g/mol. Its IUPAC name is 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]piperidine;oxalic acid.

Molecular Properties

Compound Name1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]piperidine;oxalic acid
PubChem CID2924458
Molecular FormulaC17H24ClNO5S
Molecular Weight389.90 g/mol
Exact Mass389.11
IUPAC Name1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]piperidine;oxalic acid
SMILESClc1ccc(SCCOCCN2CCCCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C15H22ClNOS.C2H2O4/c16-14-4-6-15(7-5-14)19-13-12-18-11-10-17-8-2-1-3-9-17;3-1(4)2(5)6/h4-7H,1-3,8-13H2;(H,3,4)(H,5,6)
InChIKeyAWYSHKVLYRTGOE-UHFFFAOYSA-N
XLogP3.09
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.90
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-{3-[(4-Chlorophenyl)thio]propyl}piperidine
CID 16188868
N-(2-{2-[(4-chlorophenyl)thio]ethoxy}ethyl)-2-propanamine oxalate
CID 2922778
N-(2-{2-[(4-chlorophenyl)thio]ethoxy}ethyl)-2-propen-1-amine oxalate
CID 2922909
1-(2-{2-[(4-Chlorophenyl)thio]ethoxy}ethyl)-4-methylpiperidine oxalate
CID 2923038
4-{4-[(4-Chlorophenyl)thio]butyl}morpholine oxalate
CID 2923637
N-(2-{2-[(4-chlorophenyl)thio]ethoxy}ethyl)-1-butanamine oxalate
CID 2924039
4-(2-{2-[(4-Chlorophenyl)thio]ethoxy}ethyl)morpholine oxalate
CID 2924336
N-(2-{2-[(4-chlorophenyl)thio]ethoxy}ethyl)-2-butanamine oxalate
CID 2934127
4-(2-{2-[(4-Chlorophenyl)thio]ethoxy}ethyl)-2,6-dimethylmorpholine oxalate
CID 2935107
1-(2-{2-[(4-Chlorophenyl)thio]ethoxy}ethyl)-3,5-dimethylpiperidine oxalate
CID 2935532
1-(2-{2-[(4-Chlorophenyl)thio]ethoxy}ethyl)azepane oxalate
CID 2944033
1-{4-[(4-Chlorophenyl)thio]butyl}piperazine oxalate
CID 2944314

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]piperidine;oxalic acid?
The IUPAC name of 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]piperidine;oxalic acid (CID 2924458) is 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]piperidine;oxalic acid.
What is the SMILES notation for 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]piperidine;oxalic acid?
The canonical SMILES for 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]piperidine;oxalic acid is Clc1ccc(SCCOCCN2CCCCC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]piperidine;oxalic acid?
The InChIKey is AWYSHKVLYRTGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNOS.C2H2O4/c16-14-4-6-15(7-5-14)19-13-12-18-11-10-17-8-2-1-3-9-17;3-1(4)2(5)6/h4-7H,1-3,8-13H2;(H,3,4)(H,5,6).
What are the key properties of 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]piperidine;oxalic acid?
1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]piperidine;oxalic acid has a molecular weight of 389.90 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]piperidine;oxalic acid is sourced from PubChem (CID 2924458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).