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

C14H15NO2S — CID 501212

IUPAC2-[(2,5-dimethylphenyl)methylsulfanyl]-1-oxidopyridin-1-ium-3-ol
SMILESCc1ccc(C)c(CSc2c(O)ccc[n+]2[O-])c1
InChIInChI=1S/C14H15NO2S/c1-10-5-6-11(2)12(8-10)9-18-14-13(16)4-3-7-15(14)17/h3-8,16H,9H2,1-2H3
InChIKeyDEYNYXLWJICRFC-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.93
Rot. Bonds3

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

2-[(2,5-dimethylphenyl)methylsulfanyl]-1-oxidopyridin-1-ium-3-ol (PubChem CID 501212) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methylsulfanyl]-1-oxidopyridin-1-ium-3-ol.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methylsulfanyl]-1-oxidopyridin-1-ium-3-ol
PubChem CID501212
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name2-[(2,5-dimethylphenyl)methylsulfanyl]-1-oxidopyridin-1-ium-3-ol
SMILESCc1ccc(C)c(CSc2c(O)ccc[n+]2[O-])c1
InChIInChI=1S/C14H15NO2S/c1-10-5-6-11(2)12(8-10)9-18-14-13(16)4-3-7-15(14)17/h3-8,16H,9H2,1-2H3
InChIKeyDEYNYXLWJICRFC-UHFFFAOYSA-N
XLogP2.93
TPSA47.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2,5-dimethylphenyl)methylsulfanyl]-1-oxidopyridin-1-ium-3-ol?
The IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-1-oxidopyridin-1-ium-3-ol (CID 501212) is 2-[(2,5-dimethylphenyl)methylsulfanyl]-1-oxidopyridin-1-ium-3-ol.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methylsulfanyl]-1-oxidopyridin-1-ium-3-ol?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methylsulfanyl]-1-oxidopyridin-1-ium-3-ol is Cc1ccc(C)c(CSc2c(O)ccc[n+]2[O-])c1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methylsulfanyl]-1-oxidopyridin-1-ium-3-ol?
The InChIKey is DEYNYXLWJICRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-10-5-6-11(2)12(8-10)9-18-14-13(16)4-3-7-15(14)17/h3-8,16H,9H2,1-2H3.
What are the key properties of 2-[(2,5-dimethylphenyl)methylsulfanyl]-1-oxidopyridin-1-ium-3-ol?
2-[(2,5-dimethylphenyl)methylsulfanyl]-1-oxidopyridin-1-ium-3-ol has a molecular weight of 261.35 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methylsulfanyl]-1-oxidopyridin-1-ium-3-ol is sourced from PubChem (CID 501212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).