4-[2-(4-methoxyphenyl)sulfanylphenyl]piperidine;oxalic acid

C20H23NO5S — CID 68681781

IUPAC4-[2-(4-methoxyphenyl)sulfanylphenyl]piperidine;oxalic acid
SMILESCOc1ccc(Sc2ccccc2C2CCNCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H21NOS.C2H2O4/c1-20-15-6-8-16(9-7-15)21-18-5-3-2-4-17(18)14-10-12-19-13-11-14;3-1(4)2(5)6/h2-9,14,19H,10-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyXCESBWYNIRAPKQ-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.47
Rot. Bonds4

About 4-[2-(4-methoxyphenyl)sulfanylphenyl]piperidine;oxalic acid

4-[2-(4-methoxyphenyl)sulfanylphenyl]piperidine;oxalic acid (PubChem CID 68681781) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenyl)sulfanylphenyl]piperidine;oxalic acid.

Molecular Properties

Compound Name4-[2-(4-methoxyphenyl)sulfanylphenyl]piperidine;oxalic acid
PubChem CID68681781
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name4-[2-(4-methoxyphenyl)sulfanylphenyl]piperidine;oxalic acid
SMILESCOc1ccc(Sc2ccccc2C2CCNCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H21NOS.C2H2O4/c1-20-15-6-8-16(9-7-15)21-18-5-3-2-4-17(18)14-10-12-19-13-11-14;3-1(4)2(5)6/h2-9,14,19H,10-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyXCESBWYNIRAPKQ-UHFFFAOYSA-N
XLogP3.47
TPSA95.86 Ų
H-Bond Donors3
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 ≤ 53
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 4-[2-(4-methoxyphenyl)sulfanylphenyl]piperidine;oxalic acid?
The IUPAC name of 4-[2-(4-methoxyphenyl)sulfanylphenyl]piperidine;oxalic acid (CID 68681781) is 4-[2-(4-methoxyphenyl)sulfanylphenyl]piperidine;oxalic acid.
What is the SMILES notation for 4-[2-(4-methoxyphenyl)sulfanylphenyl]piperidine;oxalic acid?
The canonical SMILES for 4-[2-(4-methoxyphenyl)sulfanylphenyl]piperidine;oxalic acid is COc1ccc(Sc2ccccc2C2CCNCC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 4-[2-(4-methoxyphenyl)sulfanylphenyl]piperidine;oxalic acid?
The InChIKey is XCESBWYNIRAPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS.C2H2O4/c1-20-15-6-8-16(9-7-15)21-18-5-3-2-4-17(18)14-10-12-19-13-11-14;3-1(4)2(5)6/h2-9,14,19H,10-13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-[2-(4-methoxyphenyl)sulfanylphenyl]piperidine;oxalic acid?
4-[2-(4-methoxyphenyl)sulfanylphenyl]piperidine;oxalic acid has a molecular weight of 389.47 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyphenyl)sulfanylphenyl]piperidine;oxalic acid is sourced from PubChem (CID 68681781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).