2-(4-piperidin-1-ylphenyl)sulfanyloctanoic acid

C19H29NO2S — CID 18431257

IUPAC2-(4-piperidin-1-ylphenyl)sulfanyloctanoic acid
SMILESCCCCCCC(Sc1ccc(N2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C19H29NO2S/c1-2-3-4-6-9-18(19(21)22)23-17-12-10-16(11-13-17)20-14-7-5-8-15-20/h10-13,18H,2-9,14-15H2,1H3,(H,21,22)
InChIKeyAIEFUZNYYKYRSH-UHFFFAOYSA-N
MW335.51 g/mol
LogP5.19
Rot. Bonds9

About 2-(4-piperidin-1-ylphenyl)sulfanyloctanoic acid

2-(4-piperidin-1-ylphenyl)sulfanyloctanoic acid (PubChem CID 18431257) has the molecular formula C19H29NO2S and a molecular weight of 335.51 g/mol. Its IUPAC name is 2-(4-piperidin-1-ylphenyl)sulfanyloctanoic acid.

Molecular Properties

Compound Name2-(4-piperidin-1-ylphenyl)sulfanyloctanoic acid
PubChem CID18431257
Molecular FormulaC19H29NO2S
Molecular Weight335.51 g/mol
Exact Mass335.19
IUPAC Name2-(4-piperidin-1-ylphenyl)sulfanyloctanoic acid
SMILESCCCCCCC(Sc1ccc(N2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C19H29NO2S/c1-2-3-4-6-9-18(19(21)22)23-17-12-10-16(11-13-17)20-14-7-5-8-15-20/h10-13,18H,2-9,14-15H2,1H3,(H,21,22)
InChIKeyAIEFUZNYYKYRSH-UHFFFAOYSA-N
XLogP5.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.51
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-piperidin-1-ylphenyl)sulfanyloctanoic acid?
The IUPAC name of 2-(4-piperidin-1-ylphenyl)sulfanyloctanoic acid (CID 18431257) is 2-(4-piperidin-1-ylphenyl)sulfanyloctanoic acid.
What is the SMILES notation for 2-(4-piperidin-1-ylphenyl)sulfanyloctanoic acid?
The canonical SMILES for 2-(4-piperidin-1-ylphenyl)sulfanyloctanoic acid is CCCCCCC(Sc1ccc(N2CCCCC2)cc1)C(=O)O.
What is the InChIKey of 2-(4-piperidin-1-ylphenyl)sulfanyloctanoic acid?
The InChIKey is AIEFUZNYYKYRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2S/c1-2-3-4-6-9-18(19(21)22)23-17-12-10-16(11-13-17)20-14-7-5-8-15-20/h10-13,18H,2-9,14-15H2,1H3,(H,21,22).
What are the key properties of 2-(4-piperidin-1-ylphenyl)sulfanyloctanoic acid?
2-(4-piperidin-1-ylphenyl)sulfanyloctanoic acid has a molecular weight of 335.51 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-piperidin-1-ylphenyl)sulfanyloctanoic acid is sourced from PubChem (CID 18431257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).