1,2,3,6-tetrahydropyridine-6-thiol

C5H9NS — CID 129179913

IUPAC1,2,3,6-tetrahydropyridine-6-thiol
SMILESSC1C=CCCN1
InChIInChI=1S/C5H9NS/c7-5-3-1-2-4-6-5/h1,3,5-7H,2,4H2
InChIKeyAOIDULJODMVKQB-UHFFFAOYSA-N
MW115.20 g/mol
LogP0.79
Rot. Bonds

About 1,2,3,6-tetrahydropyridine-6-thiol

1,2,3,6-tetrahydropyridine-6-thiol (PubChem CID 129179913) has the molecular formula C5H9NS and a molecular weight of 115.20 g/mol. Its IUPAC name is 1,2,3,6-tetrahydropyridine-6-thiol.

Molecular Properties

Compound Name1,2,3,6-tetrahydropyridine-6-thiol
PubChem CID129179913
Molecular FormulaC5H9NS
Molecular Weight115.20 g/mol
Exact Mass115.05
IUPAC Name1,2,3,6-tetrahydropyridine-6-thiol
SMILESSC1C=CCCN1
InChIInChI=1S/C5H9NS/c7-5-3-1-2-4-6-5/h1,3,5-7H,2,4H2
InChIKeyAOIDULJODMVKQB-UHFFFAOYSA-N
XLogP0.79
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.20
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,6-tetrahydropyridine-6-thiol?
The IUPAC name of 1,2,3,6-tetrahydropyridine-6-thiol (CID 129179913) is 1,2,3,6-tetrahydropyridine-6-thiol.
What is the SMILES notation for 1,2,3,6-tetrahydropyridine-6-thiol?
The canonical SMILES for 1,2,3,6-tetrahydropyridine-6-thiol is SC1C=CCCN1.
What is the InChIKey of 1,2,3,6-tetrahydropyridine-6-thiol?
The InChIKey is AOIDULJODMVKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NS/c7-5-3-1-2-4-6-5/h1,3,5-7H,2,4H2.
What are the key properties of 1,2,3,6-tetrahydropyridine-6-thiol?
1,2,3,6-tetrahydropyridine-6-thiol has a molecular weight of 115.20 g/mol, XLogP of 0.79, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,6-tetrahydropyridine-6-thiol is sourced from PubChem (CID 129179913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).