(4-methylsulfanylphenyl)-(1-oxidopyridin-1-ium-4-yl)diazene

C12H11N3OS — CID 127243717

IUPAC(4-methylsulfanylphenyl)-(1-oxidopyridin-1-ium-4-yl)diazene
SMILESCSc1ccc(/N=N/c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C12H11N3OS/c1-17-12-4-2-10(3-5-12)13-14-11-6-8-15(16)9-7-11/h2-9H,1H3/b14-13+
InChIKeyITYYJBUWDRAIKK-BUHFOSPRSA-N
MW245.31 g/mol
LogP3.46
Rot. Bonds3

About (4-methylsulfanylphenyl)-(1-oxidopyridin-1-ium-4-yl)diazene

(4-methylsulfanylphenyl)-(1-oxidopyridin-1-ium-4-yl)diazene (PubChem CID 127243717) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)-(1-oxidopyridin-1-ium-4-yl)diazene.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)-(1-oxidopyridin-1-ium-4-yl)diazene
PubChem CID127243717
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name(4-methylsulfanylphenyl)-(1-oxidopyridin-1-ium-4-yl)diazene
SMILESCSc1ccc(/N=N/c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C12H11N3OS/c1-17-12-4-2-10(3-5-12)13-14-11-6-8-15(16)9-7-11/h2-9H,1H3/b14-13+
InChIKeyITYYJBUWDRAIKK-BUHFOSPRSA-N
XLogP3.46
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4-methylsulfanylphenyl)-(1-oxidopyridin-1-ium-4-yl)diazene 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 (4-methylsulfanylphenyl)-(1-oxidopyridin-1-ium-4-yl)diazene?
The IUPAC name of (4-methylsulfanylphenyl)-(1-oxidopyridin-1-ium-4-yl)diazene (CID 127243717) is (4-methylsulfanylphenyl)-(1-oxidopyridin-1-ium-4-yl)diazene.
What is the SMILES notation for (4-methylsulfanylphenyl)-(1-oxidopyridin-1-ium-4-yl)diazene?
The canonical SMILES for (4-methylsulfanylphenyl)-(1-oxidopyridin-1-ium-4-yl)diazene is CSc1ccc(/N=N/c2cc[n+]([O-])cc2)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)-(1-oxidopyridin-1-ium-4-yl)diazene?
The InChIKey is ITYYJBUWDRAIKK-BUHFOSPRSA-N. The full InChI is InChI=1S/C12H11N3OS/c1-17-12-4-2-10(3-5-12)13-14-11-6-8-15(16)9-7-11/h2-9H,1H3/b14-13+.
What are the key properties of (4-methylsulfanylphenyl)-(1-oxidopyridin-1-ium-4-yl)diazene?
(4-methylsulfanylphenyl)-(1-oxidopyridin-1-ium-4-yl)diazene has a molecular weight of 245.31 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)-(1-oxidopyridin-1-ium-4-yl)diazene is sourced from PubChem (CID 127243717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).