5-(2-ethylsulfanylethyl)-1,2,3,6-tetrahydropyridine

C9H17NS — CID 117125583

IUPAC5-(2-ethylsulfanylethyl)-1,2,3,6-tetrahydropyridine
SMILESCCSCCC1=CCCNC1
InChIInChI=1S/C9H17NS/c1-2-11-7-5-9-4-3-6-10-8-9/h4,10H,2-3,5-8H2,1H3
InChIKeyJVFHNXRBLVAVST-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.05
Rot. Bonds4

About 5-(2-ethylsulfanylethyl)-1,2,3,6-tetrahydropyridine

5-(2-ethylsulfanylethyl)-1,2,3,6-tetrahydropyridine (PubChem CID 117125583) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 5-(2-ethylsulfanylethyl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name5-(2-ethylsulfanylethyl)-1,2,3,6-tetrahydropyridine
PubChem CID117125583
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name5-(2-ethylsulfanylethyl)-1,2,3,6-tetrahydropyridine
SMILESCCSCCC1=CCCNC1
InChIInChI=1S/C9H17NS/c1-2-11-7-5-9-4-3-6-10-8-9/h4,10H,2-3,5-8H2,1H3
InChIKeyJVFHNXRBLVAVST-UHFFFAOYSA-N
XLogP2.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylsulfanylethyl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 5-(2-ethylsulfanylethyl)-1,2,3,6-tetrahydropyridine (CID 117125583) is 5-(2-ethylsulfanylethyl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 5-(2-ethylsulfanylethyl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 5-(2-ethylsulfanylethyl)-1,2,3,6-tetrahydropyridine is CCSCCC1=CCCNC1.
What is the InChIKey of 5-(2-ethylsulfanylethyl)-1,2,3,6-tetrahydropyridine?
The InChIKey is JVFHNXRBLVAVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-2-11-7-5-9-4-3-6-10-8-9/h4,10H,2-3,5-8H2,1H3.
What are the key properties of 5-(2-ethylsulfanylethyl)-1,2,3,6-tetrahydropyridine?
5-(2-ethylsulfanylethyl)-1,2,3,6-tetrahydropyridine has a molecular weight of 171.31 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylsulfanylethyl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 117125583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).