1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3,5-dimethylpiperidine;oxalic acid

C19H28ClNO5S — CID 2935532

IUPAC1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3,5-dimethylpiperidine;oxalic acid
SMILESCC1CC(C)CN(CCOCCSc2ccc(Cl)cc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C17H26ClNOS.C2H2O4/c1-14-11-15(2)13-19(12-14)7-8-20-9-10-21-17-5-3-16(18)4-6-17;3-1(4)2(5)6/h3-6,14-15H,7-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyLMUAARBHBGHYQI-UHFFFAOYSA-N
MW417.96 g/mol
LogP3.58
Rot. Bonds7

About 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3,5-dimethylpiperidine;oxalic acid

1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3,5-dimethylpiperidine;oxalic acid (PubChem CID 2935532) has the molecular formula C19H28ClNO5S and a molecular weight of 417.96 g/mol. Its IUPAC name is 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3,5-dimethylpiperidine;oxalic acid.

Molecular Properties

Compound Name1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3,5-dimethylpiperidine;oxalic acid
PubChem CID2935532
Molecular FormulaC19H28ClNO5S
Molecular Weight417.96 g/mol
Exact Mass417.14
IUPAC Name1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3,5-dimethylpiperidine;oxalic acid
SMILESCC1CC(C)CN(CCOCCSc2ccc(Cl)cc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C17H26ClNOS.C2H2O4/c1-14-11-15(2)13-19(12-14)7-8-20-9-10-21-17-5-3-16(18)4-6-17;3-1(4)2(5)6/h3-6,14-15H,7-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyLMUAARBHBGHYQI-UHFFFAOYSA-N
XLogP3.58
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 53.58
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3,5-dimethylpiperidine;oxalic acid?
The IUPAC name of 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3,5-dimethylpiperidine;oxalic acid (CID 2935532) is 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3,5-dimethylpiperidine;oxalic acid.
What is the SMILES notation for 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3,5-dimethylpiperidine;oxalic acid?
The canonical SMILES for 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3,5-dimethylpiperidine;oxalic acid is CC1CC(C)CN(CCOCCSc2ccc(Cl)cc2)C1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3,5-dimethylpiperidine;oxalic acid?
The InChIKey is LMUAARBHBGHYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNOS.C2H2O4/c1-14-11-15(2)13-19(12-14)7-8-20-9-10-21-17-5-3-16(18)4-6-17;3-1(4)2(5)6/h3-6,14-15H,7-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3,5-dimethylpiperidine;oxalic acid?
1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3,5-dimethylpiperidine;oxalic acid has a molecular weight of 417.96 g/mol, XLogP of 3.58, 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]-3,5-dimethylpiperidine;oxalic acid is sourced from PubChem (CID 2935532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).