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

C7H13NS — CID 123225939

IUPAC6-ethyl-1,2,3,6-tetrahydropyridine-2-thiol
SMILESCCC1C=CCC(S)N1
InChIInChI=1S/C7H13NS/c1-2-6-4-3-5-7(9)8-6/h3-4,6-9H,2,5H2,1H3
InChIKeyIJXUHRQIOUUGBW-UHFFFAOYSA-N
MW143.25 g/mol
LogP1.57
Rot. Bonds1

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

6-ethyl-1,2,3,6-tetrahydropyridine-2-thiol (PubChem CID 123225939) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is 6-ethyl-1,2,3,6-tetrahydropyridine-2-thiol.

Molecular Properties

Compound Name6-ethyl-1,2,3,6-tetrahydropyridine-2-thiol
PubChem CID123225939
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Name6-ethyl-1,2,3,6-tetrahydropyridine-2-thiol
SMILESCCC1C=CCC(S)N1
InChIInChI=1S/C7H13NS/c1-2-6-4-3-5-7(9)8-6/h3-4,6-9H,2,5H2,1H3
InChIKeyIJXUHRQIOUUGBW-UHFFFAOYSA-N
XLogP1.57
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.25
LogP ≤ 51.57
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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Related Compounds

2-Methyl-1,2,3,6-tetrahydro-pyridine
CID 20216100
2,6-Dimethyl-1,2,3,6-tetrahydropyridine
CID 5251736
(6S)-6-ethyl-1,2,3,6-tetrahydropyridine
CID 67570556
(2R)-2-methyl-1,2,3,6-tetrahydropyridine
CID 69497245
6-Ethyl-1,2,3,6-tetrahydropyridine
CID 69965353
2,5-dihydro-1H-pyrrol-2-ylmethanethiol
CID 89216777
(2R)-2,6-dimethyl-1,2,3,6-tetrahydropyridine
CID 89224523
2,3,4,7-tetrahydro-1H-azepine-2-thiol
CID 123385124
(2S,6S)-2,6-dimethyl-1,2,3,6-tetrahydropyridine
CID 124396368
1,2,3,6-Tetrahydropyridine-6-thiol
CID 129179913
(6S)-1,2,3,6-tetrahydropyridine-6-thiol
CID 131992485
2-methyl-5-(2-methylsulfanylethyl)-2,5-dihydro-1H-pyrrole
CID 141381307

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-1,2,3,6-tetrahydropyridine-2-thiol?
The IUPAC name of 6-ethyl-1,2,3,6-tetrahydropyridine-2-thiol (CID 123225939) is 6-ethyl-1,2,3,6-tetrahydropyridine-2-thiol.
What is the SMILES notation for 6-ethyl-1,2,3,6-tetrahydropyridine-2-thiol?
The canonical SMILES for 6-ethyl-1,2,3,6-tetrahydropyridine-2-thiol is CCC1C=CCC(S)N1.
What is the InChIKey of 6-ethyl-1,2,3,6-tetrahydropyridine-2-thiol?
The InChIKey is IJXUHRQIOUUGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS/c1-2-6-4-3-5-7(9)8-6/h3-4,6-9H,2,5H2,1H3.
What are the key properties of 6-ethyl-1,2,3,6-tetrahydropyridine-2-thiol?
6-ethyl-1,2,3,6-tetrahydropyridine-2-thiol has a molecular weight of 143.25 g/mol, XLogP of 1.57, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-1,2,3,6-tetrahydropyridine-2-thiol is sourced from PubChem (CID 123225939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).