2-(4-methylphenyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide

C13H11NO4S2 — CID 5011166

IUPAC2-(4-methylphenyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide
SMILESCc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C13H11NO4S2/c1-10-6-8-11(9-7-10)14-19(15,16)12-4-2-3-5-13(12)20(14,17)18/h2-9H,1H3
InChIKeyKUFVAOCNYSBRBX-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.89
Rot. Bonds1

About 2-(4-methylphenyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide

2-(4-methylphenyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide (PubChem CID 5011166) has the molecular formula C13H11NO4S2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide.

Molecular Properties

Compound Name2-(4-methylphenyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide
PubChem CID5011166
Molecular FormulaC13H11NO4S2
Molecular Weight309.37 g/mol
Exact Mass309.01
IUPAC Name2-(4-methylphenyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide
SMILESCc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C13H11NO4S2/c1-10-6-8-11(9-7-10)14-19(15,16)12-4-2-3-5-13(12)20(14,17)18/h2-9H,1H3
InChIKeyKUFVAOCNYSBRBX-UHFFFAOYSA-N
XLogP1.89
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide?
The IUPAC name of 2-(4-methylphenyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide (CID 5011166) is 2-(4-methylphenyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide.
What is the SMILES notation for 2-(4-methylphenyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide?
The canonical SMILES for 2-(4-methylphenyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide is Cc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide?
The InChIKey is KUFVAOCNYSBRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S2/c1-10-6-8-11(9-7-10)14-19(15,16)12-4-2-3-5-13(12)20(14,17)18/h2-9H,1H3.
What are the key properties of 2-(4-methylphenyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide?
2-(4-methylphenyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide has a molecular weight of 309.37 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide is sourced from PubChem (CID 5011166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).