3-sulfanylpiperidine-1-carboxylic acid

C6H11NO2S — CID 91332404

IUPAC3-sulfanylpiperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(S)C1
InChIInChI=1S/C6H11NO2S/c8-6(9)7-3-1-2-5(10)4-7/h5,10H,1-4H2,(H,8,9)
InChIKeyAOIGPIQBENKYGH-UHFFFAOYSA-N
MW161.23 g/mol
LogP1.06
Rot. Bonds

About 3-sulfanylpiperidine-1-carboxylic acid

3-sulfanylpiperidine-1-carboxylic acid (PubChem CID 91332404) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is 3-sulfanylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-sulfanylpiperidine-1-carboxylic acid
PubChem CID91332404
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC Name3-sulfanylpiperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(S)C1
InChIInChI=1S/C6H11NO2S/c8-6(9)7-3-1-2-5(10)4-7/h5,10H,1-4H2,(H,8,9)
InChIKeyAOIGPIQBENKYGH-UHFFFAOYSA-N
XLogP1.06
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(3-sulfanylpiperidin-1-yl)ethanone
CID 84755275
3-methylpiperidine-1-carboxylic acid
CID 22047728
3-azabicyclo[5.1.0]octane-3-carboxylic acid
CID 150365734
3-hydrazinylpiperidine-1-carboxylic acid
CID 126736285
3-carbonochloridoylpiperidine-1-carboxylic acid
CID 87707523
4-amino-3-hydroxyazepane-1-carboxylic acid
CID 22036680
(3R)-3-(cyclopentylamino)piperidine-1-carboxylic acid
CID 69317437
3-(bromomethyl)piperidine-1-carboxylic acid
CID 57165302
(3R)-3-(2-hydroxyethyl)piperidine-1-carboxylic acid
CID 69075758
(3R)-3-(propan-2-ylamino)piperidine-1-carboxylic acid
CID 67330926
(3R)-3-(cyclohexylamino)piperidine-1-carboxylic acid
CID 68661844
(3S)-3-aminoazepane-1-carboxylic acid
CID 67077828

Frequently Asked Questions

What is the IUPAC name of 3-sulfanylpiperidine-1-carboxylic acid?
The IUPAC name of 3-sulfanylpiperidine-1-carboxylic acid (CID 91332404) is 3-sulfanylpiperidine-1-carboxylic acid.
What is the SMILES notation for 3-sulfanylpiperidine-1-carboxylic acid?
The canonical SMILES for 3-sulfanylpiperidine-1-carboxylic acid is O=C(O)N1CCCC(S)C1.
What is the InChIKey of 3-sulfanylpiperidine-1-carboxylic acid?
The InChIKey is AOIGPIQBENKYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S/c8-6(9)7-3-1-2-5(10)4-7/h5,10H,1-4H2,(H,8,9).
What are the key properties of 3-sulfanylpiperidine-1-carboxylic acid?
3-sulfanylpiperidine-1-carboxylic acid has a molecular weight of 161.23 g/mol, XLogP of 1.06, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylpiperidine-1-carboxylic acid is sourced from PubChem (CID 91332404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).