4-sulfanylpiperidine-3-carboxylic acid

C6H11NO2S — CID 12668529

IUPAC4-sulfanylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CNCCC1S
InChIInChI=1S/C6H11NO2S/c8-6(9)4-3-7-2-1-5(4)10/h4-5,7,10H,1-3H2,(H,8,9)
InChIKeyKCMLKEADYLQYJN-UHFFFAOYSA-N
MW161.23 g/mol
LogP-0.02
Rot. Bonds1

About 4-sulfanylpiperidine-3-carboxylic acid

4-sulfanylpiperidine-3-carboxylic acid (PubChem CID 12668529) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is 4-sulfanylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name4-sulfanylpiperidine-3-carboxylic acid
PubChem CID12668529
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC Name4-sulfanylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CNCCC1S
InChIInChI=1S/C6H11NO2S/c8-6(9)4-3-7-2-1-5(4)10/h4-5,7,10H,1-3H2,(H,8,9)
InChIKeyKCMLKEADYLQYJN-UHFFFAOYSA-N
XLogP-0.02
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Nipecotic Acid
CID 4498
Nipecotic acid, S-(+)-
CID 6575389
(-)-Nipecotic acid
CID 1796510
3-Mercapto-2-(piperidin-4-yl)propanoic acid
CID 10192614
(3R)-piperidine-3-carboxylate
CID 1796509
(3S)-piperidine-3-carboxylic acid hydrochloride
CID 24820453
(3R)-piperidine-3-carboxylic acid hydrochloride
CID 24820499
Piperidine-3-carboxylic acid hydrochloride
CID 12313377
(+)-Nipecotate
CID 6575388
Piperidine-3-carboxylate
CID 78246121
Nipecotic acid hydrochloride
CID 139067534
5-Fluoropiperidine-3-carboxylic acid
CID 44228275

Frequently Asked Questions

What is the IUPAC name of 4-sulfanylpiperidine-3-carboxylic acid?
The IUPAC name of 4-sulfanylpiperidine-3-carboxylic acid (CID 12668529) is 4-sulfanylpiperidine-3-carboxylic acid.
What is the SMILES notation for 4-sulfanylpiperidine-3-carboxylic acid?
The canonical SMILES for 4-sulfanylpiperidine-3-carboxylic acid is O=C(O)C1CNCCC1S.
What is the InChIKey of 4-sulfanylpiperidine-3-carboxylic acid?
The InChIKey is KCMLKEADYLQYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S/c8-6(9)4-3-7-2-1-5(4)10/h4-5,7,10H,1-3H2,(H,8,9).
What are the key properties of 4-sulfanylpiperidine-3-carboxylic acid?
4-sulfanylpiperidine-3-carboxylic acid has a molecular weight of 161.23 g/mol, XLogP of -0.02, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanylpiperidine-3-carboxylic acid is sourced from PubChem (CID 12668529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).