2-piperidin-3-yl-3-sulfanylpropanoic acid

C8H15NO2S — CID 10214441

IUPAC2-piperidin-3-yl-3-sulfanylpropanoic acid
SMILESO=C(O)C(CS)C1CCCNC1
InChIInChI=1S/C8H15NO2S/c10-8(11)7(5-12)6-2-1-3-9-4-6/h6-7,9,12H,1-5H2,(H,10,11)
InChIKeyZEKJYPSRDZCIDP-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.62
Rot. Bonds3

About 2-piperidin-3-yl-3-sulfanylpropanoic acid

2-piperidin-3-yl-3-sulfanylpropanoic acid (PubChem CID 10214441) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 2-piperidin-3-yl-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-piperidin-3-yl-3-sulfanylpropanoic acid
PubChem CID10214441
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name2-piperidin-3-yl-3-sulfanylpropanoic acid
SMILESO=C(O)C(CS)C1CCCNC1
InChIInChI=1S/C8H15NO2S/c10-8(11)7(5-12)6-2-1-3-9-4-6/h6-7,9,12H,1-5H2,(H,10,11)
InChIKeyZEKJYPSRDZCIDP-UHFFFAOYSA-N
XLogP0.62
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-3-yl-3-sulfanylpropanoic acid?
The IUPAC name of 2-piperidin-3-yl-3-sulfanylpropanoic acid (CID 10214441) is 2-piperidin-3-yl-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-piperidin-3-yl-3-sulfanylpropanoic acid?
The canonical SMILES for 2-piperidin-3-yl-3-sulfanylpropanoic acid is O=C(O)C(CS)C1CCCNC1.
What is the InChIKey of 2-piperidin-3-yl-3-sulfanylpropanoic acid?
The InChIKey is ZEKJYPSRDZCIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c10-8(11)7(5-12)6-2-1-3-9-4-6/h6-7,9,12H,1-5H2,(H,10,11).
What are the key properties of 2-piperidin-3-yl-3-sulfanylpropanoic acid?
2-piperidin-3-yl-3-sulfanylpropanoic acid has a molecular weight of 189.28 g/mol, XLogP of 0.62, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-3-yl-3-sulfanylpropanoic acid is sourced from PubChem (CID 10214441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).