4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium

C10H20NS+ — CID 14442232

IUPAC4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium
SMILESCCSCC1=CC[N+](C)(C)CC1
InChIInChI=1S/C10H20NS/c1-4-12-9-10-5-7-11(2,3)8-6-10/h5H,4,6-9H2,1-3H3/q+1
InChIKeyWCOSLJCYEPQKLK-UHFFFAOYSA-N
MW186.34 g/mol
LogP2.15
Rot. Bonds3

About 4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium

4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium (PubChem CID 14442232) has the molecular formula C10H20NS+ and a molecular weight of 186.34 g/mol. Its IUPAC name is 4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium.

Molecular Properties

Compound Name4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium
PubChem CID14442232
Molecular FormulaC10H20NS+
Molecular Weight186.34 g/mol
Exact Mass186.13
IUPAC Name4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium
SMILESCCSCC1=CC[N+](C)(C)CC1
InChIInChI=1S/C10H20NS/c1-4-12-9-10-5-7-11(2,3)8-6-10/h5H,4,6-9H2,1-3H3/q+1
InChIKeyWCOSLJCYEPQKLK-UHFFFAOYSA-N
XLogP2.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.34
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[(Ethylthio)methyl]-1-methyl-1,2,3,6-tetrahydropyridine
CID 14442215
1-methyl-4-(methylsulfanylmethyl)-3,6-dihydro-2H-pyridine
CID 14442222
5-(ethylsulfanylmethyl)-1-methyl-3,6-dihydro-2H-pyridine
CID 19933889
2,2-Dimethyl-4-(2-methylidenebutyl)thiomorpholine
CID 130612248
5-fluoro-1-[(1-methylsulfanylcyclopropyl)methyl]-3,6-dihydro-2H-pyridine
CID 130671554
1-methyl-4-(propylsulfanylmethyl)-3,6-dihydro-2H-pyridine
CID 14442223
1-ethyl-4-(ethylsulfanylmethyl)-3,6-dihydro-2H-pyridine
CID 14442224
1-methyl-4-(2-methylsulfanylethyl)-3,6-dihydro-2H-pyridine
CID 14442226
1-methyl-4-(1-methylsulfanylethyl)-3,6-dihydro-2H-pyridine
CID 14442227
4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium iodide
CID 14442231
1-methyl-5-(methylsulfanylmethyl)-3,6-dihydro-2H-pyridine
CID 19933891
1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridine
CID 60061033

Frequently Asked Questions

What is the IUPAC name of 4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium?
The IUPAC name of 4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium (CID 14442232) is 4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium.
What is the SMILES notation for 4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium?
The canonical SMILES for 4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium is CCSCC1=CC[N+](C)(C)CC1.
What is the InChIKey of 4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium?
The InChIKey is WCOSLJCYEPQKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20NS/c1-4-12-9-10-5-7-11(2,3)8-6-10/h5H,4,6-9H2,1-3H3/q+1.
What are the key properties of 4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium?
4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium has a molecular weight of 186.34 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium is sourced from PubChem (CID 14442232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).