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

C10H20INS — CID 14442231

IUPAC4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium iodide
SMILESCCSCC1=CC[N+](C)(C)CC1.[I-]
InChIInChI=1S/C10H20NS.HI/c1-4-12-9-10-5-7-11(2,3)8-6-10;/h5H,4,6-9H2,1-3H3;1H/q+1;/p-1
InChIKeyKPMCHPCYTKFWIA-UHFFFAOYSA-M
MW313.25 g/mol
LogP-0.85
Rot. Bonds3

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

4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium iodide (PubChem CID 14442231) has the molecular formula C10H20INS and a molecular weight of 313.25 g/mol. Its IUPAC name is 4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium iodide.

Molecular Properties

Compound Name4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium iodide
PubChem CID14442231
Molecular FormulaC10H20INS
Molecular Weight313.25 g/mol
Exact Mass313.04
IUPAC Name4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium iodide
SMILESCCSCC1=CC[N+](C)(C)CC1.[I-]
InChIInChI=1S/C10H20NS.HI/c1-4-12-9-10-5-7-11(2,3)8-6-10;/h5H,4,6-9H2,1-3H3;1H/q+1;/p-1
InChIKeyKPMCHPCYTKFWIA-UHFFFAOYSA-M
XLogP-0.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.25
LogP ≤ 5-0.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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
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
CID 14442232
1-methyl-5-(methylsulfanylmethyl)-3,6-dihydro-2H-pyridine
CID 19933891
1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridine
CID 60061033
4-[(Z)-but-2-en-2-yl]sulfanyl-1-methyl-3,6-dihydro-2H-pyridine
CID 89197924
1-methyl-4-methylsulfanyl-5-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyridine
CID 89197925

Frequently Asked Questions

What is the IUPAC name of 4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium iodide?
The IUPAC name of 4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium iodide (CID 14442231) is 4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium iodide.
What is the SMILES notation for 4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium iodide?
The canonical SMILES for 4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium iodide is CCSCC1=CC[N+](C)(C)CC1.[I-].
What is the InChIKey of 4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium iodide?
The InChIKey is KPMCHPCYTKFWIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20NS.HI/c1-4-12-9-10-5-7-11(2,3)8-6-10;/h5H,4,6-9H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium iodide?
4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium iodide has a molecular weight of 313.25 g/mol, XLogP of -0.85, 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 iodide is sourced from PubChem (CID 14442231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).