1-methyl-4-(2-phenylsulfanylphenoxy)piperidine;oxalic acid

C20H23NO5S — CID 14400558

IUPAC1-methyl-4-(2-phenylsulfanylphenoxy)piperidine;oxalic acid
SMILESCN1CCC(Oc2ccccc2Sc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H21NOS.C2H2O4/c1-19-13-11-15(12-14-19)20-17-9-5-6-10-18(17)21-16-7-3-2-4-8-16;3-1(4)2(5)6/h2-10,15H,11-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyYOCZWUSJPUOMOQ-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.47
Rot. Bonds4

About 1-methyl-4-(2-phenylsulfanylphenoxy)piperidine;oxalic acid

1-methyl-4-(2-phenylsulfanylphenoxy)piperidine;oxalic acid (PubChem CID 14400558) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 1-methyl-4-(2-phenylsulfanylphenoxy)piperidine;oxalic acid.

Molecular Properties

Compound Name1-methyl-4-(2-phenylsulfanylphenoxy)piperidine;oxalic acid
PubChem CID14400558
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name1-methyl-4-(2-phenylsulfanylphenoxy)piperidine;oxalic acid
SMILESCN1CCC(Oc2ccccc2Sc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H21NOS.C2H2O4/c1-19-13-11-15(12-14-19)20-17-9-5-6-10-18(17)21-16-7-3-2-4-8-16;3-1(4)2(5)6/h2-10,15H,11-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyYOCZWUSJPUOMOQ-UHFFFAOYSA-N
XLogP3.47
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-phenylsulfanylphenoxy)piperidine;oxalic acid?
The IUPAC name of 1-methyl-4-(2-phenylsulfanylphenoxy)piperidine;oxalic acid (CID 14400558) is 1-methyl-4-(2-phenylsulfanylphenoxy)piperidine;oxalic acid.
What is the SMILES notation for 1-methyl-4-(2-phenylsulfanylphenoxy)piperidine;oxalic acid?
The canonical SMILES for 1-methyl-4-(2-phenylsulfanylphenoxy)piperidine;oxalic acid is CN1CCC(Oc2ccccc2Sc2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-methyl-4-(2-phenylsulfanylphenoxy)piperidine;oxalic acid?
The InChIKey is YOCZWUSJPUOMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS.C2H2O4/c1-19-13-11-15(12-14-19)20-17-9-5-6-10-18(17)21-16-7-3-2-4-8-16;3-1(4)2(5)6/h2-10,15H,11-14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-methyl-4-(2-phenylsulfanylphenoxy)piperidine;oxalic acid?
1-methyl-4-(2-phenylsulfanylphenoxy)piperidine;oxalic acid has a molecular weight of 389.47 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-phenylsulfanylphenoxy)piperidine;oxalic acid is sourced from PubChem (CID 14400558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).