2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium

C12H16F3NO3S — CID 139756533

IUPAC2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium
SMILESCc1cc(SCCOCCOCC(F)(F)F)cc[n+]1[O-]
InChIInChI=1S/C12H16F3NO3S/c1-10-8-11(2-3-16(10)17)20-7-6-18-4-5-19-9-12(13,14)15/h2-3,8H,4-7,9H2,1H3
InChIKeyQKHNBCZWDVVUFV-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.32
Rot. Bonds8

About 2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium

2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium (PubChem CID 139756533) has the molecular formula C12H16F3NO3S and a molecular weight of 311.33 g/mol. Its IUPAC name is 2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium.

Molecular Properties

Compound Name2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium
PubChem CID139756533
Molecular FormulaC12H16F3NO3S
Molecular Weight311.33 g/mol
Exact Mass311.08
IUPAC Name2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium
SMILESCc1cc(SCCOCCOCC(F)(F)F)cc[n+]1[O-]
InChIInChI=1S/C12H16F3NO3S/c1-10-8-11(2-3-16(10)17)20-7-6-18-4-5-19-9-12(13,14)15/h2-3,8H,4-7,9H2,1H3
InChIKeyQKHNBCZWDVVUFV-UHFFFAOYSA-N
XLogP2.32
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium?
The IUPAC name of 2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium (CID 139756533) is 2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium.
What is the SMILES notation for 2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium?
The canonical SMILES for 2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium is Cc1cc(SCCOCCOCC(F)(F)F)cc[n+]1[O-].
What is the InChIKey of 2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium?
The InChIKey is QKHNBCZWDVVUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3S/c1-10-8-11(2-3-16(10)17)20-7-6-18-4-5-19-9-12(13,14)15/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium?
2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium has a molecular weight of 311.33 g/mol, XLogP of 2.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium is sourced from PubChem (CID 139756533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).