3-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-1-oxidopyridin-1-ium

C14H14ClNOS — CID 501227

IUPAC3-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-1-oxidopyridin-1-ium
SMILESCc1ccc(C)c(CSc2c(Cl)ccc[n+]2[O-])c1
InChIInChI=1S/C14H14ClNOS/c1-10-5-6-11(2)12(8-10)9-18-14-13(15)4-3-7-16(14)17/h3-8H,9H2,1-2H3
InChIKeySLSNTJCGGJSKED-UHFFFAOYSA-N
MW279.79 g/mol
LogP3.88
Rot. Bonds3

About 3-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-1-oxidopyridin-1-ium

3-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-1-oxidopyridin-1-ium (PubChem CID 501227) has the molecular formula C14H14ClNOS and a molecular weight of 279.79 g/mol. Its IUPAC name is 3-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name3-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-1-oxidopyridin-1-ium
PubChem CID501227
Molecular FormulaC14H14ClNOS
Molecular Weight279.79 g/mol
Exact Mass279.05
IUPAC Name3-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-1-oxidopyridin-1-ium
SMILESCc1ccc(C)c(CSc2c(Cl)ccc[n+]2[O-])c1
InChIInChI=1S/C14H14ClNOS/c1-10-5-6-11(2)12(8-10)9-18-14-13(15)4-3-7-16(14)17/h3-8H,9H2,1-2H3
InChIKeySLSNTJCGGJSKED-UHFFFAOYSA-N
XLogP3.88
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.79
LogP ≤ 53.88
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 3-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-1-oxidopyridin-1-ium?
The IUPAC name of 3-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-1-oxidopyridin-1-ium (CID 501227) is 3-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 3-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 3-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-1-oxidopyridin-1-ium is Cc1ccc(C)c(CSc2c(Cl)ccc[n+]2[O-])c1.
What is the InChIKey of 3-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-1-oxidopyridin-1-ium?
The InChIKey is SLSNTJCGGJSKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNOS/c1-10-5-6-11(2)12(8-10)9-18-14-13(15)4-3-7-16(14)17/h3-8H,9H2,1-2H3.
What are the key properties of 3-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-1-oxidopyridin-1-ium?
3-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-1-oxidopyridin-1-ium has a molecular weight of 279.79 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 501227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).