2-(methoxymethyl)-6-methylsulfanyl-2,3,4,5-tetrahydropyridin-1-ium;trifluoromethanesulfonate

C9H16F3NO4S2 — CID 86606392

IUPAC2-(methoxymethyl)-6-methylsulfanyl-2,3,4,5-tetrahydropyridin-1-ium;trifluoromethanesulfonate
SMILESCOCC1CCCC(SC)=[NH+]1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H15NOS.CHF3O3S/c1-10-6-7-4-3-5-8(9-7)11-2;2-1(3,4)8(5,6)7/h7H,3-6H2,1-2H3;(H,5,6,7)
InChIKeyDFPDQFGUMZTYIQ-UHFFFAOYSA-N
MW323.36 g/mol
LogP0.08
Rot. Bonds2

About 2-(methoxymethyl)-6-methylsulfanyl-2,3,4,5-tetrahydropyridin-1-ium;trifluoromethanesulfonate

2-(methoxymethyl)-6-methylsulfanyl-2,3,4,5-tetrahydropyridin-1-ium;trifluoromethanesulfonate (PubChem CID 86606392) has the molecular formula C9H16F3NO4S2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 2-(methoxymethyl)-6-methylsulfanyl-2,3,4,5-tetrahydropyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-(methoxymethyl)-6-methylsulfanyl-2,3,4,5-tetrahydropyridin-1-ium;trifluoromethanesulfonate
PubChem CID86606392
Molecular FormulaC9H16F3NO4S2
Molecular Weight323.36 g/mol
Exact Mass323.05
IUPAC Name2-(methoxymethyl)-6-methylsulfanyl-2,3,4,5-tetrahydropyridin-1-ium;trifluoromethanesulfonate
SMILESCOCC1CCCC(SC)=[NH+]1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H15NOS.CHF3O3S/c1-10-6-7-4-3-5-8(9-7)11-2;2-1(3,4)8(5,6)7/h7H,3-6H2,1-2H3;(H,5,6,7)
InChIKeyDFPDQFGUMZTYIQ-UHFFFAOYSA-N
XLogP0.08
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 2-(methoxymethyl)-6-methylsulfanyl-2,3,4,5-tetrahydropyridin-1-ium;trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(methoxymethyl)-6-methylsulfanyl-2,3,4,5-tetrahydropyridine;trifluoromethanesulfonic acid
CID 171924939
dicyclohexyl(methyl)sulfanium;trifluoromethanesulfonate
CID 19044031
diethyl(2-methoxyethyl)sulfanium;trifluoromethanesulfonate
CID 157442403
1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 122553764
ditert-butyl-[(2S)-oxolan-2-yl]phosphanium;trifluoromethanesulfonate
CID 139185368
triethylphosphanium;trifluoromethanesulfonate
CID 158854651
trifluoromethanesulfonate;tris(4-cyclohexyloxyphenyl)sulfanium
CID 157112654
pentakis(trifluoromethanesulfonate);vanadium
CID 140617079
dodecakis(cerium(3+));(trifluoromethanesulfonate)
CID 173221749
CID 170997250
CID 170997250
scandium(3+);bis(trifluoromethanesulfonate)
CID 135121751
dilithium;hydride;trifluoromethanesulfonate
CID 173362891

Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-6-methylsulfanyl-2,3,4,5-tetrahydropyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 2-(methoxymethyl)-6-methylsulfanyl-2,3,4,5-tetrahydropyridin-1-ium;trifluoromethanesulfonate (CID 86606392) is 2-(methoxymethyl)-6-methylsulfanyl-2,3,4,5-tetrahydropyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 2-(methoxymethyl)-6-methylsulfanyl-2,3,4,5-tetrahydropyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 2-(methoxymethyl)-6-methylsulfanyl-2,3,4,5-tetrahydropyridin-1-ium;trifluoromethanesulfonate is COCC1CCCC(SC)=[NH+]1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-(methoxymethyl)-6-methylsulfanyl-2,3,4,5-tetrahydropyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is DFPDQFGUMZTYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NOS.CHF3O3S/c1-10-6-7-4-3-5-8(9-7)11-2;2-1(3,4)8(5,6)7/h7H,3-6H2,1-2H3;(H,5,6,7).
What are the key properties of 2-(methoxymethyl)-6-methylsulfanyl-2,3,4,5-tetrahydropyridin-1-ium;trifluoromethanesulfonate?
2-(methoxymethyl)-6-methylsulfanyl-2,3,4,5-tetrahydropyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 323.36 g/mol, XLogP of 0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-6-methylsulfanyl-2,3,4,5-tetrahydropyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 86606392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).