4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholine;oxalic acid

C18H26ClNO6S — CID 2935107

IUPAC4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholine;oxalic acid
SMILESCC1CN(CCOCCSc2ccc(Cl)cc2)CC(C)O1.O=C(O)C(=O)O
InChIInChI=1S/C16H24ClNO2S.C2H2O4/c1-13-11-18(12-14(2)20-13)7-8-19-9-10-21-16-5-3-15(17)4-6-16;3-1(4)2(5)6/h3-6,13-14H,7-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyMMILIVDPZGGPSL-UHFFFAOYSA-N
MW419.93 g/mol
LogP2.71
Rot. Bonds7

About 4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholine;oxalic acid

4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholine;oxalic acid (PubChem CID 2935107) has the molecular formula C18H26ClNO6S and a molecular weight of 419.93 g/mol. Its IUPAC name is 4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholine;oxalic acid.

Molecular Properties

Compound Name4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholine;oxalic acid
PubChem CID2935107
Molecular FormulaC18H26ClNO6S
Molecular Weight419.93 g/mol
Exact Mass419.12
IUPAC Name4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholine;oxalic acid
SMILESCC1CN(CCOCCSc2ccc(Cl)cc2)CC(C)O1.O=C(O)C(=O)O
InChIInChI=1S/C16H24ClNO2S.C2H2O4/c1-13-11-18(12-14(2)20-13)7-8-19-9-10-21-16-5-3-15(17)4-6-16;3-1(4)2(5)6/h3-6,13-14H,7-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyMMILIVDPZGGPSL-UHFFFAOYSA-N
XLogP2.71
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholine;oxalic acid?
The IUPAC name of 4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholine;oxalic acid (CID 2935107) is 4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholine;oxalic acid.
What is the SMILES notation for 4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholine;oxalic acid?
The canonical SMILES for 4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholine;oxalic acid is CC1CN(CCOCCSc2ccc(Cl)cc2)CC(C)O1.O=C(O)C(=O)O.
What is the InChIKey of 4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholine;oxalic acid?
The InChIKey is MMILIVDPZGGPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2S.C2H2O4/c1-13-11-18(12-14(2)20-13)7-8-19-9-10-21-16-5-3-15(17)4-6-16;3-1(4)2(5)6/h3-6,13-14H,7-12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholine;oxalic acid?
4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholine;oxalic acid has a molecular weight of 419.93 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholine;oxalic acid is sourced from PubChem (CID 2935107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).