4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-oxidothiadiazol-3-ium

C16H14N2O3S2 — CID 22009554

IUPAC4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-oxidothiadiazol-3-ium
SMILESCc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)sn[n+]2[O-])cc1
InChIInChI=1S/C16H14N2O3S2/c1-11-3-5-12(6-4-11)15-16(22-17-18(15)19)13-7-9-14(10-8-13)23(2,20)21/h3-10H,1-2H3
InChIKeyHRIKRMDOJSQKLT-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.82
Rot. Bonds3

About 4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-oxidothiadiazol-3-ium

4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-oxidothiadiazol-3-ium (PubChem CID 22009554) has the molecular formula C16H14N2O3S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-oxidothiadiazol-3-ium.

Molecular Properties

Compound Name4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-oxidothiadiazol-3-ium
PubChem CID22009554
Molecular FormulaC16H14N2O3S2
Molecular Weight346.43 g/mol
Exact Mass346.04
IUPAC Name4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-oxidothiadiazol-3-ium
SMILESCc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)sn[n+]2[O-])cc1
InChIInChI=1S/C16H14N2O3S2/c1-11-3-5-12(6-4-11)15-16(22-17-18(15)19)13-7-9-14(10-8-13)23(2,20)21/h3-10H,1-2H3
InChIKeyHRIKRMDOJSQKLT-UHFFFAOYSA-N
XLogP2.82
TPSA73.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-oxidothiadiazol-3-ium?
The IUPAC name of 4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-oxidothiadiazol-3-ium (CID 22009554) is 4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-oxidothiadiazol-3-ium.
What is the SMILES notation for 4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-oxidothiadiazol-3-ium?
The canonical SMILES for 4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-oxidothiadiazol-3-ium is Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)sn[n+]2[O-])cc1.
What is the InChIKey of 4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-oxidothiadiazol-3-ium?
The InChIKey is HRIKRMDOJSQKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S2/c1-11-3-5-12(6-4-11)15-16(22-17-18(15)19)13-7-9-14(10-8-13)23(2,20)21/h3-10H,1-2H3.
What are the key properties of 4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-oxidothiadiazol-3-ium?
4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-oxidothiadiazol-3-ium has a molecular weight of 346.43 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-oxidothiadiazol-3-ium is sourced from PubChem (CID 22009554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).