4-(ethylsulfanylmethyl)-1,2,3,6-tetrahydropyridine

C8H15NS — CID 117125466

IUPAC4-(ethylsulfanylmethyl)-1,2,3,6-tetrahydropyridine
SMILESCCSCC1=CCNCC1
InChIInChI=1S/C8H15NS/c1-2-10-7-8-3-5-9-6-4-8/h3,9H,2,4-7H2,1H3
InChIKeyAVLHQMABYMFNHQ-UHFFFAOYSA-N
MW157.28 g/mol
LogP1.66
Rot. Bonds3

About 4-(ethylsulfanylmethyl)-1,2,3,6-tetrahydropyridine

4-(ethylsulfanylmethyl)-1,2,3,6-tetrahydropyridine (PubChem CID 117125466) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is 4-(ethylsulfanylmethyl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-(ethylsulfanylmethyl)-1,2,3,6-tetrahydropyridine
PubChem CID117125466
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name4-(ethylsulfanylmethyl)-1,2,3,6-tetrahydropyridine
SMILESCCSCC1=CCNCC1
InChIInChI=1S/C8H15NS/c1-2-10-7-8-3-5-9-6-4-8/h3,9H,2,4-7H2,1H3
InChIKeyAVLHQMABYMFNHQ-UHFFFAOYSA-N
XLogP1.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(ethylsulfanylmethyl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-(ethylsulfanylmethyl)-1,2,3,6-tetrahydropyridine (CID 117125466) is 4-(ethylsulfanylmethyl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-(ethylsulfanylmethyl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-(ethylsulfanylmethyl)-1,2,3,6-tetrahydropyridine is CCSCC1=CCNCC1.
What is the InChIKey of 4-(ethylsulfanylmethyl)-1,2,3,6-tetrahydropyridine?
The InChIKey is AVLHQMABYMFNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NS/c1-2-10-7-8-3-5-9-6-4-8/h3,9H,2,4-7H2,1H3.
What are the key properties of 4-(ethylsulfanylmethyl)-1,2,3,6-tetrahydropyridine?
4-(ethylsulfanylmethyl)-1,2,3,6-tetrahydropyridine has a molecular weight of 157.28 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylsulfanylmethyl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 117125466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).