2-(2-piperidin-1-ylethylsulfanyl)acetic acid

C9H17NO2S — CID 28781991

IUPAC2-(2-piperidin-1-ylethylsulfanyl)acetic acid
SMILESO=C(O)CSCCN1CCCCC1
InChIInChI=1S/C9H17NO2S/c11-9(12)8-13-7-6-10-4-2-1-3-5-10/h1-8H2,(H,11,12)
InChIKeyJQLDGLXRLUCGIB-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.29
Rot. Bonds5

About 2-(2-piperidin-1-ylethylsulfanyl)acetic acid

2-(2-piperidin-1-ylethylsulfanyl)acetic acid (PubChem CID 28781991) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 2-(2-piperidin-1-ylethylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(2-piperidin-1-ylethylsulfanyl)acetic acid
PubChem CID28781991
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name2-(2-piperidin-1-ylethylsulfanyl)acetic acid
SMILESO=C(O)CSCCN1CCCCC1
InChIInChI=1S/C9H17NO2S/c11-9(12)8-13-7-6-10-4-2-1-3-5-10/h1-8H2,(H,11,12)
InChIKeyJQLDGLXRLUCGIB-UHFFFAOYSA-N
XLogP1.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.29
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-(2-piperidin-1-ylethylsulfanyl)acetic acid?
The IUPAC name of 2-(2-piperidin-1-ylethylsulfanyl)acetic acid (CID 28781991) is 2-(2-piperidin-1-ylethylsulfanyl)acetic acid.
What is the SMILES notation for 2-(2-piperidin-1-ylethylsulfanyl)acetic acid?
The canonical SMILES for 2-(2-piperidin-1-ylethylsulfanyl)acetic acid is O=C(O)CSCCN1CCCCC1.
What is the InChIKey of 2-(2-piperidin-1-ylethylsulfanyl)acetic acid?
The InChIKey is JQLDGLXRLUCGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c11-9(12)8-13-7-6-10-4-2-1-3-5-10/h1-8H2,(H,11,12).
What are the key properties of 2-(2-piperidin-1-ylethylsulfanyl)acetic acid?
2-(2-piperidin-1-ylethylsulfanyl)acetic acid has a molecular weight of 203.31 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-piperidin-1-ylethylsulfanyl)acetic acid is sourced from PubChem (CID 28781991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).