4-[3-(4-chlorophenyl)sulfanylpropyl]-2,6-dimethylmorpholine;oxalic acid

C17H24ClNO5S — CID 2935351

IUPAC4-[3-(4-chlorophenyl)sulfanylpropyl]-2,6-dimethylmorpholine;oxalic acid
SMILESCC1CN(CCCSc2ccc(Cl)cc2)CC(C)O1.O=C(O)C(=O)O
InChIInChI=1S/C15H22ClNOS.C2H2O4/c1-12-10-17(11-13(2)18-12)8-3-9-19-15-6-4-14(16)5-7-15;3-1(4)2(5)6/h4-7,12-13H,3,8-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyJCPATOYDRAXSFN-UHFFFAOYSA-N
MW389.90 g/mol
LogP3.09
Rot. Bonds5

About 4-[3-(4-chlorophenyl)sulfanylpropyl]-2,6-dimethylmorpholine;oxalic acid

4-[3-(4-chlorophenyl)sulfanylpropyl]-2,6-dimethylmorpholine;oxalic acid (PubChem CID 2935351) has the molecular formula C17H24ClNO5S and a molecular weight of 389.90 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)sulfanylpropyl]-2,6-dimethylmorpholine;oxalic acid.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)sulfanylpropyl]-2,6-dimethylmorpholine;oxalic acid
PubChem CID2935351
Molecular FormulaC17H24ClNO5S
Molecular Weight389.90 g/mol
Exact Mass389.11
IUPAC Name4-[3-(4-chlorophenyl)sulfanylpropyl]-2,6-dimethylmorpholine;oxalic acid
SMILESCC1CN(CCCSc2ccc(Cl)cc2)CC(C)O1.O=C(O)C(=O)O
InChIInChI=1S/C15H22ClNOS.C2H2O4/c1-12-10-17(11-13(2)18-12)8-3-9-19-15-6-4-14(16)5-7-15;3-1(4)2(5)6/h4-7,12-13H,3,8-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyJCPATOYDRAXSFN-UHFFFAOYSA-N
XLogP3.09
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.90
LogP ≤ 53.09
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-[3-(4-chlorophenyl)sulfanylpropyl]-2,6-dimethylmorpholine;oxalic acid?
The IUPAC name of 4-[3-(4-chlorophenyl)sulfanylpropyl]-2,6-dimethylmorpholine;oxalic acid (CID 2935351) is 4-[3-(4-chlorophenyl)sulfanylpropyl]-2,6-dimethylmorpholine;oxalic acid.
What is the SMILES notation for 4-[3-(4-chlorophenyl)sulfanylpropyl]-2,6-dimethylmorpholine;oxalic acid?
The canonical SMILES for 4-[3-(4-chlorophenyl)sulfanylpropyl]-2,6-dimethylmorpholine;oxalic acid is CC1CN(CCCSc2ccc(Cl)cc2)CC(C)O1.O=C(O)C(=O)O.
What is the InChIKey of 4-[3-(4-chlorophenyl)sulfanylpropyl]-2,6-dimethylmorpholine;oxalic acid?
The InChIKey is JCPATOYDRAXSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNOS.C2H2O4/c1-12-10-17(11-13(2)18-12)8-3-9-19-15-6-4-14(16)5-7-15;3-1(4)2(5)6/h4-7,12-13H,3,8-11H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 4-[3-(4-chlorophenyl)sulfanylpropyl]-2,6-dimethylmorpholine;oxalic acid?
4-[3-(4-chlorophenyl)sulfanylpropyl]-2,6-dimethylmorpholine;oxalic acid has a molecular weight of 389.90 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)sulfanylpropyl]-2,6-dimethylmorpholine;oxalic acid is sourced from PubChem (CID 2935351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).