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- ChemComp-T6J: 2-[(methylsulfonyl)methyl]-1H-benzimidazole -

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Basic information

EntryDatabase: PDB chemical components / ID: T6J
NameName: 2-[(methylsulfonyl)methyl]-1H-benzimidazole

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Chemical information

Composition
Formula: C9H10N2O2S / Number of atoms: 24 / Formula weight: 210.253 / Formal charge: 0
Others

5rfd

Type: non-polymer / PDB classification: HETAIN / Three letter code: T6J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RFD
History
Create componentMar 16, 2020
Initial releaseMar 25, 2020
External linksUniChem / ChemSpider / CompTox / Nikkaji / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01n1c(nc2ccccc12)CS(C)(=O)=O
CACTVS 3.385C[S](=O)(=O)Cc1[nH]c2ccccc2n1
OpenEye OEToolkits 2.0.7CS(=O)(=O)Cc1[nH]c2ccccc2n1

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SMILES CANONICAL

CACTVS 3.385C[S](=O)(=O)Cc1[nH]c2ccccc2n1
OpenEye OEToolkits 2.0.7CS(=O)(=O)Cc1[nH]c2ccccc2n1

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InChI

InChI 1.03InChI=1S/C9H10N2O2S/c1-14(12,13)6-9-10-7-4-2-3-5-8(7)11-9/h2-5H,6H2,1H3,(H,10,11)

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InChIKey

InChI 1.03WCWTYTQSZZWNEW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(methylsulfonyl)methyl]-1H-benzimidazole
OpenEye OEToolkits 2.0.72-(methylsulfonylmethyl)-1~{H}-benzimidazole

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