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

C14H14ClNO2S — CID 501221

IUPAC5-chloro-2-[(2,5-dimethylphenyl)methylsulfinyl]-1-oxidopyridin-1-ium
SMILESCc1ccc(C)c(CS(=O)c2ccc(Cl)c[n+]2[O-])c1
InChIInChI=1S/C14H14ClNO2S/c1-10-3-4-11(2)12(7-10)9-19(18)14-6-5-13(15)8-16(14)17/h3-8H,9H2,1-2H3
InChIKeyYXMNRJNIECKZTH-UHFFFAOYSA-N
MW295.79 g/mol
LogP2.90
Rot. Bonds3

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

5-chloro-2-[(2,5-dimethylphenyl)methylsulfinyl]-1-oxidopyridin-1-ium (PubChem CID 501221) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is 5-chloro-2-[(2,5-dimethylphenyl)methylsulfinyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name5-chloro-2-[(2,5-dimethylphenyl)methylsulfinyl]-1-oxidopyridin-1-ium
PubChem CID501221
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Name5-chloro-2-[(2,5-dimethylphenyl)methylsulfinyl]-1-oxidopyridin-1-ium
SMILESCc1ccc(C)c(CS(=O)c2ccc(Cl)c[n+]2[O-])c1
InChIInChI=1S/C14H14ClNO2S/c1-10-3-4-11(2)12(7-10)9-19(18)14-6-5-13(15)8-16(14)17/h3-8H,9H2,1-2H3
InChIKeyYXMNRJNIECKZTH-UHFFFAOYSA-N
XLogP2.90
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 52.90
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'}

Analyze 5-chloro-2-[(2,5-dimethylphenyl)methylsulfinyl]-1-oxidopyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2,5-dimethylphenyl)methylsulfinyl]-1-oxidopyridin-1-ium?
The IUPAC name of 5-chloro-2-[(2,5-dimethylphenyl)methylsulfinyl]-1-oxidopyridin-1-ium (CID 501221) is 5-chloro-2-[(2,5-dimethylphenyl)methylsulfinyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 5-chloro-2-[(2,5-dimethylphenyl)methylsulfinyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 5-chloro-2-[(2,5-dimethylphenyl)methylsulfinyl]-1-oxidopyridin-1-ium is Cc1ccc(C)c(CS(=O)c2ccc(Cl)c[n+]2[O-])c1.
What is the InChIKey of 5-chloro-2-[(2,5-dimethylphenyl)methylsulfinyl]-1-oxidopyridin-1-ium?
The InChIKey is YXMNRJNIECKZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c1-10-3-4-11(2)12(7-10)9-19(18)14-6-5-13(15)8-16(14)17/h3-8H,9H2,1-2H3.
What are the key properties of 5-chloro-2-[(2,5-dimethylphenyl)methylsulfinyl]-1-oxidopyridin-1-ium?
5-chloro-2-[(2,5-dimethylphenyl)methylsulfinyl]-1-oxidopyridin-1-ium has a molecular weight of 295.79 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2,5-dimethylphenyl)methylsulfinyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 501221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).