oxalic acid;1-(3-phenyl-3-phenylsulfanylpropyl)piperidine

C22H27NO4S — CID 3062944

IUPACoxalic acid;1-(3-phenyl-3-phenylsulfanylpropyl)piperidine
SMILESO=C(O)C(=O)O.c1ccc(SC(CCN2CCCCC2)c2ccccc2)cc1
InChIInChI=1S/C20H25NS.C2H2O4/c1-4-10-18(11-5-1)20(22-19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21;3-1(4)2(5)6/h1-2,4-7,10-13,20H,3,8-9,14-17H2;(H,3,4)(H,5,6)
InChIKeyRYQLHAQXYJYCHT-UHFFFAOYSA-N
MW401.53 g/mol
LogP4.55
Rot. Bonds6

About oxalic acid;1-(3-phenyl-3-phenylsulfanylpropyl)piperidine

oxalic acid;1-(3-phenyl-3-phenylsulfanylpropyl)piperidine (PubChem CID 3062944) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is oxalic acid;1-(3-phenyl-3-phenylsulfanylpropyl)piperidine.

Molecular Properties

Compound Nameoxalic acid;1-(3-phenyl-3-phenylsulfanylpropyl)piperidine
PubChem CID3062944
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Nameoxalic acid;1-(3-phenyl-3-phenylsulfanylpropyl)piperidine
SMILESO=C(O)C(=O)O.c1ccc(SC(CCN2CCCCC2)c2ccccc2)cc1
InChIInChI=1S/C20H25NS.C2H2O4/c1-4-10-18(11-5-1)20(22-19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21;3-1(4)2(5)6/h1-2,4-7,10-13,20H,3,8-9,14-17H2;(H,3,4)(H,5,6)
InChIKeyRYQLHAQXYJYCHT-UHFFFAOYSA-N
XLogP4.55
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 oxalic acid;1-(3-phenyl-3-phenylsulfanylpropyl)piperidine?
The IUPAC name of oxalic acid;1-(3-phenyl-3-phenylsulfanylpropyl)piperidine (CID 3062944) is oxalic acid;1-(3-phenyl-3-phenylsulfanylpropyl)piperidine.
What is the SMILES notation for oxalic acid;1-(3-phenyl-3-phenylsulfanylpropyl)piperidine?
The canonical SMILES for oxalic acid;1-(3-phenyl-3-phenylsulfanylpropyl)piperidine is O=C(O)C(=O)O.c1ccc(SC(CCN2CCCCC2)c2ccccc2)cc1.
What is the InChIKey of oxalic acid;1-(3-phenyl-3-phenylsulfanylpropyl)piperidine?
The InChIKey is RYQLHAQXYJYCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NS.C2H2O4/c1-4-10-18(11-5-1)20(22-19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21;3-1(4)2(5)6/h1-2,4-7,10-13,20H,3,8-9,14-17H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-(3-phenyl-3-phenylsulfanylpropyl)piperidine?
oxalic acid;1-(3-phenyl-3-phenylsulfanylpropyl)piperidine has a molecular weight of 401.53 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-(3-phenyl-3-phenylsulfanylpropyl)piperidine is sourced from PubChem (CID 3062944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).