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

C21H25NO4S — CID 3062946

IUPACoxalic acid;1-(3-phenyl-3-phenylsulfanylpropyl)pyrrolidine
SMILESO=C(O)C(=O)O.c1ccc(SC(CCN2CCCC2)c2ccccc2)cc1
InChIInChI=1S/C19H23NS.C2H2O4/c1-3-9-17(10-4-1)19(13-16-20-14-7-8-15-20)21-18-11-5-2-6-12-18;3-1(4)2(5)6/h1-6,9-12,19H,7-8,13-16H2;(H,3,4)(H,5,6)
InChIKeyYMAJKIGHLWVFIH-UHFFFAOYSA-N
MW387.50 g/mol
LogP4.16
Rot. Bonds6

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

oxalic acid;1-(3-phenyl-3-phenylsulfanylpropyl)pyrrolidine (PubChem CID 3062946) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is oxalic acid;1-(3-phenyl-3-phenylsulfanylpropyl)pyrrolidine.

Molecular Properties

Compound Nameoxalic acid;1-(3-phenyl-3-phenylsulfanylpropyl)pyrrolidine
PubChem CID3062946
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Nameoxalic acid;1-(3-phenyl-3-phenylsulfanylpropyl)pyrrolidine
SMILESO=C(O)C(=O)O.c1ccc(SC(CCN2CCCC2)c2ccccc2)cc1
InChIInChI=1S/C19H23NS.C2H2O4/c1-3-9-17(10-4-1)19(13-16-20-14-7-8-15-20)21-18-11-5-2-6-12-18;3-1(4)2(5)6/h1-6,9-12,19H,7-8,13-16H2;(H,3,4)(H,5,6)
InChIKeyYMAJKIGHLWVFIH-UHFFFAOYSA-N
XLogP4.16
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.16
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)pyrrolidine?
The IUPAC name of oxalic acid;1-(3-phenyl-3-phenylsulfanylpropyl)pyrrolidine (CID 3062946) is oxalic acid;1-(3-phenyl-3-phenylsulfanylpropyl)pyrrolidine.
What is the SMILES notation for oxalic acid;1-(3-phenyl-3-phenylsulfanylpropyl)pyrrolidine?
The canonical SMILES for oxalic acid;1-(3-phenyl-3-phenylsulfanylpropyl)pyrrolidine is O=C(O)C(=O)O.c1ccc(SC(CCN2CCCC2)c2ccccc2)cc1.
What is the InChIKey of oxalic acid;1-(3-phenyl-3-phenylsulfanylpropyl)pyrrolidine?
The InChIKey is YMAJKIGHLWVFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NS.C2H2O4/c1-3-9-17(10-4-1)19(13-16-20-14-7-8-15-20)21-18-11-5-2-6-12-18;3-1(4)2(5)6/h1-6,9-12,19H,7-8,13-16H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-(3-phenyl-3-phenylsulfanylpropyl)pyrrolidine?
oxalic acid;1-(3-phenyl-3-phenylsulfanylpropyl)pyrrolidine has a molecular weight of 387.50 g/mol, XLogP of 4.16, 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)pyrrolidine is sourced from PubChem (CID 3062946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).