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

C18H26ClNO5S — CID 2923038

IUPAC1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-4-methylpiperidine;oxalic acid
SMILESCC1CCN(CCOCCSc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H24ClNOS.C2H2O4/c1-14-6-8-18(9-7-14)10-11-19-12-13-20-16-4-2-15(17)3-5-16;3-1(4)2(5)6/h2-5,14H,6-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyKSGDXABZHFQDTK-UHFFFAOYSA-N
MW403.93 g/mol
LogP3.34
Rot. Bonds7

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

1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-4-methylpiperidine;oxalic acid (PubChem CID 2923038) has the molecular formula C18H26ClNO5S and a molecular weight of 403.93 g/mol. Its IUPAC name is 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-4-methylpiperidine;oxalic acid.

Molecular Properties

Compound Name1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-4-methylpiperidine;oxalic acid
PubChem CID2923038
Molecular FormulaC18H26ClNO5S
Molecular Weight403.93 g/mol
Exact Mass403.12
IUPAC Name1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-4-methylpiperidine;oxalic acid
SMILESCC1CCN(CCOCCSc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H24ClNOS.C2H2O4/c1-14-6-8-18(9-7-14)10-11-19-12-13-20-16-4-2-15(17)3-5-16;3-1(4)2(5)6/h2-5,14H,6-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyKSGDXABZHFQDTK-UHFFFAOYSA-N
XLogP3.34
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.93
LogP ≤ 53.34
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
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
1-(2-{2-[(4-Chlorophenyl)thio]ethoxy}ethyl)piperidine oxalate
CID 2924458
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
Ethyl 1-{3-[(4-chlorophenyl)thio]propyl}-4-piperidinecarboxylate hydrochloride
CID 6461141
4-Chlorophenyl 2-(3-methyl-1-piperidinyl)ethyl sulfide
CID 15945580
3,5-Dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidine;oxalic acid
CID 15945694

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-4-methylpiperidine;oxalic acid?
The IUPAC name of 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-4-methylpiperidine;oxalic acid (CID 2923038) is 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-4-methylpiperidine;oxalic acid.
What is the SMILES notation for 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-4-methylpiperidine;oxalic acid?
The canonical SMILES for 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-4-methylpiperidine;oxalic acid is CC1CCN(CCOCCSc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-4-methylpiperidine;oxalic acid?
The InChIKey is KSGDXABZHFQDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNOS.C2H2O4/c1-14-6-8-18(9-7-14)10-11-19-12-13-20-16-4-2-15(17)3-5-16;3-1(4)2(5)6/h2-5,14H,6-13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-4-methylpiperidine;oxalic acid?
1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-4-methylpiperidine;oxalic acid has a molecular weight of 403.93 g/mol, XLogP of 3.34, 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]-4-methylpiperidine;oxalic acid is sourced from PubChem (CID 2923038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).