2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-oxidopyridin-1-ium

C14H15NO3S — CID 8892934

IUPAC2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-oxidopyridin-1-ium
SMILESCOc1ccc(OCCSc2cccc[n+]2[O-])cc1
InChIInChI=1S/C14H15NO3S/c1-17-12-5-7-13(8-6-12)18-10-11-19-14-4-2-3-9-15(14)16/h2-9H,10-11H2,1H3
InChIKeyXGEAKZQVWDCGIK-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.50
Rot. Bonds6

About 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-oxidopyridin-1-ium

2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-oxidopyridin-1-ium (PubChem CID 8892934) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-oxidopyridin-1-ium
PubChem CID8892934
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Name2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-oxidopyridin-1-ium
SMILESCOc1ccc(OCCSc2cccc[n+]2[O-])cc1
InChIInChI=1S/C14H15NO3S/c1-17-12-5-7-13(8-6-12)18-10-11-19-14-4-2-3-9-15(14)16/h2-9H,10-11H2,1H3
InChIKeyXGEAKZQVWDCGIK-UHFFFAOYSA-N
XLogP2.50
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.50
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-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-oxidopyridin-1-ium?
The IUPAC name of 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-oxidopyridin-1-ium (CID 8892934) is 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-oxidopyridin-1-ium is COc1ccc(OCCSc2cccc[n+]2[O-])cc1.
What is the InChIKey of 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-oxidopyridin-1-ium?
The InChIKey is XGEAKZQVWDCGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-17-12-5-7-13(8-6-12)18-10-11-19-14-4-2-3-9-15(14)16/h2-9H,10-11H2,1H3.
What are the key properties of 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-oxidopyridin-1-ium?
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-oxidopyridin-1-ium has a molecular weight of 277.35 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 8892934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).