3,5-dimethyl-1-(3-phenylsulfanylpropyl)piperidine;oxalic acid

C18H27NO4S — CID 15945756

IUPAC3,5-dimethyl-1-(3-phenylsulfanylpropyl)piperidine;oxalic acid
SMILESCC1CC(C)CN(CCCSc2ccccc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C16H25NS.C2H2O4/c1-14-11-15(2)13-17(12-14)9-6-10-18-16-7-4-3-5-8-16;3-1(4)2(5)6/h3-5,7-8,14-15H,6,9-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyGSJAAUFHRZZCNT-UHFFFAOYSA-N
MW353.48 g/mol
LogP3.30
Rot. Bonds5

About 3,5-dimethyl-1-(3-phenylsulfanylpropyl)piperidine;oxalic acid

3,5-dimethyl-1-(3-phenylsulfanylpropyl)piperidine;oxalic acid (PubChem CID 15945756) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is 3,5-dimethyl-1-(3-phenylsulfanylpropyl)piperidine;oxalic acid.

Molecular Properties

Compound Name3,5-dimethyl-1-(3-phenylsulfanylpropyl)piperidine;oxalic acid
PubChem CID15945756
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Name3,5-dimethyl-1-(3-phenylsulfanylpropyl)piperidine;oxalic acid
SMILESCC1CC(C)CN(CCCSc2ccccc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C16H25NS.C2H2O4/c1-14-11-15(2)13-17(12-14)9-6-10-18-16-7-4-3-5-8-16;3-1(4)2(5)6/h3-5,7-8,14-15H,6,9-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyGSJAAUFHRZZCNT-UHFFFAOYSA-N
XLogP3.30
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3,5-dimethyl-1-(3-phenylsulfanylpropyl)piperidine;oxalic acid?
The IUPAC name of 3,5-dimethyl-1-(3-phenylsulfanylpropyl)piperidine;oxalic acid (CID 15945756) is 3,5-dimethyl-1-(3-phenylsulfanylpropyl)piperidine;oxalic acid.
What is the SMILES notation for 3,5-dimethyl-1-(3-phenylsulfanylpropyl)piperidine;oxalic acid?
The canonical SMILES for 3,5-dimethyl-1-(3-phenylsulfanylpropyl)piperidine;oxalic acid is CC1CC(C)CN(CCCSc2ccccc2)C1.O=C(O)C(=O)O.
What is the InChIKey of 3,5-dimethyl-1-(3-phenylsulfanylpropyl)piperidine;oxalic acid?
The InChIKey is GSJAAUFHRZZCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS.C2H2O4/c1-14-11-15(2)13-17(12-14)9-6-10-18-16-7-4-3-5-8-16;3-1(4)2(5)6/h3-5,7-8,14-15H,6,9-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 3,5-dimethyl-1-(3-phenylsulfanylpropyl)piperidine;oxalic acid?
3,5-dimethyl-1-(3-phenylsulfanylpropyl)piperidine;oxalic acid has a molecular weight of 353.48 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(3-phenylsulfanylpropyl)piperidine;oxalic acid is sourced from PubChem (CID 15945756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).