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

C18H26ClNO5S — CID 2944033

IUPAC1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]azepane;oxalic acid
SMILESClc1ccc(SCCOCCN2CCCCCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C16H24ClNOS.C2H2O4/c17-15-5-7-16(8-6-15)20-14-13-19-12-11-18-9-3-1-2-4-10-18;3-1(4)2(5)6/h5-8H,1-4,9-14H2;(H,3,4)(H,5,6)
InChIKeyGAZPHYYAWBGAEU-UHFFFAOYSA-N
MW403.93 g/mol
LogP3.48
Rot. Bonds7

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

1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]azepane;oxalic acid (PubChem CID 2944033) 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]azepane;oxalic acid.

Molecular Properties

Compound Name1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]azepane;oxalic acid
PubChem CID2944033
Molecular FormulaC18H26ClNO5S
Molecular Weight403.93 g/mol
Exact Mass403.12
IUPAC Name1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]azepane;oxalic acid
SMILESClc1ccc(SCCOCCN2CCCCCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C16H24ClNOS.C2H2O4/c17-15-5-7-16(8-6-15)20-14-13-19-12-11-18-9-3-1-2-4-10-18;3-1(4)2(5)6/h5-8H,1-4,9-14H2;(H,3,4)(H,5,6)
InChIKeyGAZPHYYAWBGAEU-UHFFFAOYSA-N
XLogP3.48
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 ≤ 53.48
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]azepane;oxalic acid?
The IUPAC name of 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]azepane;oxalic acid (CID 2944033) is 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]azepane;oxalic acid.
What is the SMILES notation for 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]azepane;oxalic acid?
The canonical SMILES for 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]azepane;oxalic acid is Clc1ccc(SCCOCCN2CCCCCC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]azepane;oxalic acid?
The InChIKey is GAZPHYYAWBGAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNOS.C2H2O4/c17-15-5-7-16(8-6-15)20-14-13-19-12-11-18-9-3-1-2-4-10-18;3-1(4)2(5)6/h5-8H,1-4,9-14H2;(H,3,4)(H,5,6).
What are the key properties of 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]azepane;oxalic acid?
1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]azepane;oxalic acid has a molecular weight of 403.93 g/mol, XLogP of 3.48, 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]azepane;oxalic acid is sourced from PubChem (CID 2944033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).