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

C18H26ClNO5S — CID 2936137

IUPAC4-[4-(4-chlorophenyl)sulfanylbutyl]-2,6-dimethylmorpholine;oxalic acid
SMILESCC1CN(CCCCSc2ccc(Cl)cc2)CC(C)O1.O=C(O)C(=O)O
InChIInChI=1S/C16H24ClNOS.C2H2O4/c1-13-11-18(12-14(2)19-13)9-3-4-10-20-16-7-5-15(17)6-8-16;3-1(4)2(5)6/h5-8,13-14H,3-4,9-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyNSHOTOMZWZDNRS-UHFFFAOYSA-N
MW403.93 g/mol
LogP3.48
Rot. Bonds6

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

4-[4-(4-chlorophenyl)sulfanylbutyl]-2,6-dimethylmorpholine;oxalic acid (PubChem CID 2936137) has the molecular formula C18H26ClNO5S and a molecular weight of 403.93 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)sulfanylbutyl]-2,6-dimethylmorpholine;oxalic acid.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)sulfanylbutyl]-2,6-dimethylmorpholine;oxalic acid
PubChem CID2936137
Molecular FormulaC18H26ClNO5S
Molecular Weight403.93 g/mol
Exact Mass403.12
IUPAC Name4-[4-(4-chlorophenyl)sulfanylbutyl]-2,6-dimethylmorpholine;oxalic acid
SMILESCC1CN(CCCCSc2ccc(Cl)cc2)CC(C)O1.O=C(O)C(=O)O
InChIInChI=1S/C16H24ClNOS.C2H2O4/c1-13-11-18(12-14(2)19-13)9-3-4-10-20-16-7-5-15(17)6-8-16;3-1(4)2(5)6/h5-8,13-14H,3-4,9-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyNSHOTOMZWZDNRS-UHFFFAOYSA-N
XLogP3.48
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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 4-[4-(4-chlorophenyl)sulfanylbutyl]-2,6-dimethylmorpholine;oxalic acid?
The IUPAC name of 4-[4-(4-chlorophenyl)sulfanylbutyl]-2,6-dimethylmorpholine;oxalic acid (CID 2936137) is 4-[4-(4-chlorophenyl)sulfanylbutyl]-2,6-dimethylmorpholine;oxalic acid.
What is the SMILES notation for 4-[4-(4-chlorophenyl)sulfanylbutyl]-2,6-dimethylmorpholine;oxalic acid?
The canonical SMILES for 4-[4-(4-chlorophenyl)sulfanylbutyl]-2,6-dimethylmorpholine;oxalic acid is CC1CN(CCCCSc2ccc(Cl)cc2)CC(C)O1.O=C(O)C(=O)O.
What is the InChIKey of 4-[4-(4-chlorophenyl)sulfanylbutyl]-2,6-dimethylmorpholine;oxalic acid?
The InChIKey is NSHOTOMZWZDNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNOS.C2H2O4/c1-13-11-18(12-14(2)19-13)9-3-4-10-20-16-7-5-15(17)6-8-16;3-1(4)2(5)6/h5-8,13-14H,3-4,9-12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 4-[4-(4-chlorophenyl)sulfanylbutyl]-2,6-dimethylmorpholine;oxalic acid?
4-[4-(4-chlorophenyl)sulfanylbutyl]-2,6-dimethylmorpholine;oxalic acid has a molecular weight of 403.93 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)sulfanylbutyl]-2,6-dimethylmorpholine;oxalic acid is sourced from PubChem (CID 2936137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).