2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-methylsulfonyl-1H-benzimidazole

C16H14N2O2S — CID 66394776

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-methylsulfonyl-1H-benzimidazole
SMILESCS(=O)(=O)c1ccc2nc(C3Cc4ccccc43)[nH]c2c1
InChIInChI=1S/C16H14N2O2S/c1-21(19,20)11-6-7-14-15(9-11)18-16(17-14)13-8-10-4-2-3-5-12(10)13/h2-7,9,13H,8H2,1H3,(H,17,18)
InChIKeyJDSNOWOCGYRUFA-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.65
Rot. Bonds2

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-methylsulfonyl-1H-benzimidazole

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-methylsulfonyl-1H-benzimidazole (PubChem CID 66394776) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-methylsulfonyl-1H-benzimidazole.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-methylsulfonyl-1H-benzimidazole
PubChem CID66394776
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-methylsulfonyl-1H-benzimidazole
SMILESCS(=O)(=O)c1ccc2nc(C3Cc4ccccc43)[nH]c2c1
InChIInChI=1S/C16H14N2O2S/c1-21(19,20)11-6-7-14-15(9-11)18-16(17-14)13-8-10-4-2-3-5-12(10)13/h2-7,9,13H,8H2,1H3,(H,17,18)
InChIKeyJDSNOWOCGYRUFA-UHFFFAOYSA-N
XLogP2.65
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-methylsulfonyl-1H-benzimidazole?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-methylsulfonyl-1H-benzimidazole (CID 66394776) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-methylsulfonyl-1H-benzimidazole.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-methylsulfonyl-1H-benzimidazole?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-methylsulfonyl-1H-benzimidazole is CS(=O)(=O)c1ccc2nc(C3Cc4ccccc43)[nH]c2c1.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-methylsulfonyl-1H-benzimidazole?
The InChIKey is JDSNOWOCGYRUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-21(19,20)11-6-7-14-15(9-11)18-16(17-14)13-8-10-4-2-3-5-12(10)13/h2-7,9,13H,8H2,1H3,(H,17,18).
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-methylsulfonyl-1H-benzimidazole?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-methylsulfonyl-1H-benzimidazole has a molecular weight of 298.37 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-methylsulfonyl-1H-benzimidazole is sourced from PubChem (CID 66394776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).