2-[(2,6-dichlorophenyl)methylsulfanyl]-3-methyl-1-oxidopyridin-1-ium

C13H11Cl2NOS — CID 501202

IUPAC2-[(2,6-dichlorophenyl)methylsulfanyl]-3-methyl-1-oxidopyridin-1-ium
SMILESCc1ccc[n+]([O-])c1SCc1c(Cl)cccc1Cl
InChIInChI=1S/C13H11Cl2NOS/c1-9-4-3-7-16(17)13(9)18-8-10-11(14)5-2-6-12(10)15/h2-7H,8H2,1H3
InChIKeyXHCAYDKPCYIBBG-UHFFFAOYSA-N
MW300.21 g/mol
LogP4.23
Rot. Bonds3

About 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-methyl-1-oxidopyridin-1-ium

2-[(2,6-dichlorophenyl)methylsulfanyl]-3-methyl-1-oxidopyridin-1-ium (PubChem CID 501202) has the molecular formula C13H11Cl2NOS and a molecular weight of 300.21 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-methyl-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methylsulfanyl]-3-methyl-1-oxidopyridin-1-ium
PubChem CID501202
Molecular FormulaC13H11Cl2NOS
Molecular Weight300.21 g/mol
Exact Mass298.99
IUPAC Name2-[(2,6-dichlorophenyl)methylsulfanyl]-3-methyl-1-oxidopyridin-1-ium
SMILESCc1ccc[n+]([O-])c1SCc1c(Cl)cccc1Cl
InChIInChI=1S/C13H11Cl2NOS/c1-9-4-3-7-16(17)13(9)18-8-10-11(14)5-2-6-12(10)15/h2-7H,8H2,1H3
InChIKeyXHCAYDKPCYIBBG-UHFFFAOYSA-N
XLogP4.23
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[(2,6-dichlorophenyl)methylsulfanyl]-3-methyl-1-oxidopyridin-1-ium?
The IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-methyl-1-oxidopyridin-1-ium (CID 501202) is 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-methyl-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-methyl-1-oxidopyridin-1-ium?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-methyl-1-oxidopyridin-1-ium is Cc1ccc[n+]([O-])c1SCc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-methyl-1-oxidopyridin-1-ium?
The InChIKey is XHCAYDKPCYIBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NOS/c1-9-4-3-7-16(17)13(9)18-8-10-11(14)5-2-6-12(10)15/h2-7H,8H2,1H3.
What are the key properties of 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-methyl-1-oxidopyridin-1-ium?
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-methyl-1-oxidopyridin-1-ium has a molecular weight of 300.21 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-methyl-1-oxidopyridin-1-ium is sourced from PubChem (CID 501202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).