2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1-oxidopyridin-1-ium

C15H17NO2S — CID 47095485

IUPAC2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1-oxidopyridin-1-ium
SMILESCc1cccc(C)c1OCCSc1cccc[n+]1[O-]
InChIInChI=1S/C15H17NO2S/c1-12-6-5-7-13(2)15(12)18-10-11-19-14-8-3-4-9-16(14)17/h3-9H,10-11H2,1-2H3
InChIKeyBSBGNXNRZUCJCJ-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.11
Rot. Bonds5

About 2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1-oxidopyridin-1-ium

2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1-oxidopyridin-1-ium (PubChem CID 47095485) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1-oxidopyridin-1-ium
PubChem CID47095485
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1-oxidopyridin-1-ium
SMILESCc1cccc(C)c1OCCSc1cccc[n+]1[O-]
InChIInChI=1S/C15H17NO2S/c1-12-6-5-7-13(2)15(12)18-10-11-19-14-8-3-4-9-16(14)17/h3-9H,10-11H2,1-2H3
InChIKeyBSBGNXNRZUCJCJ-UHFFFAOYSA-N
XLogP3.11
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2,6-dimethylphenoxy)ethylsulfanyl]-1-oxidopyridin-1-ium?
The IUPAC name of 2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1-oxidopyridin-1-ium (CID 47095485) is 2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1-oxidopyridin-1-ium is Cc1cccc(C)c1OCCSc1cccc[n+]1[O-].
What is the InChIKey of 2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1-oxidopyridin-1-ium?
The InChIKey is BSBGNXNRZUCJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-12-6-5-7-13(2)15(12)18-10-11-19-14-8-3-4-9-16(14)17/h3-9H,10-11H2,1-2H3.
What are the key properties of 2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1-oxidopyridin-1-ium?
2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1-oxidopyridin-1-ium has a molecular weight of 275.37 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 47095485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).