4-oxopiperidine-1-sulfinic acid

C5H9NO3S — CID 68590302

IUPAC4-oxopiperidine-1-sulfinic acid
SMILESO=C1CCN(S(=O)O)CC1
InChIInChI=1S/C5H9NO3S/c7-5-1-3-6(4-2-5)10(8)9/h1-4H2,(H,8,9)
InChIKeyPKMPBIHUMJLTBK-UHFFFAOYSA-N
MW163.20 g/mol
LogP-0.21
Rot. Bonds1

About 4-oxopiperidine-1-sulfinic acid

4-oxopiperidine-1-sulfinic acid (PubChem CID 68590302) has the molecular formula C5H9NO3S and a molecular weight of 163.20 g/mol. Its IUPAC name is 4-oxopiperidine-1-sulfinic acid.

Molecular Properties

Compound Name4-oxopiperidine-1-sulfinic acid
PubChem CID68590302
Molecular FormulaC5H9NO3S
Molecular Weight163.20 g/mol
Exact Mass163.03
IUPAC Name4-oxopiperidine-1-sulfinic acid
SMILESO=C1CCN(S(=O)O)CC1
InChIInChI=1S/C5H9NO3S/c7-5-1-3-6(4-2-5)10(8)9/h1-4H2,(H,8,9)
InChIKeyPKMPBIHUMJLTBK-UHFFFAOYSA-N
XLogP-0.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-oxopiperidine-1-sulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-oxopiperidine-1-sulfinic acid?
The IUPAC name of 4-oxopiperidine-1-sulfinic acid (CID 68590302) is 4-oxopiperidine-1-sulfinic acid.
What is the SMILES notation for 4-oxopiperidine-1-sulfinic acid?
The canonical SMILES for 4-oxopiperidine-1-sulfinic acid is O=C1CCN(S(=O)O)CC1.
What is the InChIKey of 4-oxopiperidine-1-sulfinic acid?
The InChIKey is PKMPBIHUMJLTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3S/c7-5-1-3-6(4-2-5)10(8)9/h1-4H2,(H,8,9).
What are the key properties of 4-oxopiperidine-1-sulfinic acid?
4-oxopiperidine-1-sulfinic acid has a molecular weight of 163.20 g/mol, XLogP of -0.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxopiperidine-1-sulfinic acid is sourced from PubChem (CID 68590302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).