4-methylsulfonyl-2-(thiolan-3-yl)-1H-benzimidazole

C12H14N2O2S2 — CID 82008698

IUPAC4-methylsulfonyl-2-(thiolan-3-yl)-1H-benzimidazole
SMILESCS(=O)(=O)c1cccc2[nH]c(C3CCSC3)nc12
InChIInChI=1S/C12H14N2O2S2/c1-18(15,16)10-4-2-3-9-11(10)14-12(13-9)8-5-6-17-7-8/h2-4,8H,5-7H2,1H3,(H,13,14)
InChIKeyWSJGLYFIOFVIST-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.19
Rot. Bonds2

About 4-methylsulfonyl-2-(thiolan-3-yl)-1H-benzimidazole

4-methylsulfonyl-2-(thiolan-3-yl)-1H-benzimidazole (PubChem CID 82008698) has the molecular formula C12H14N2O2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 4-methylsulfonyl-2-(thiolan-3-yl)-1H-benzimidazole.

Molecular Properties

Compound Name4-methylsulfonyl-2-(thiolan-3-yl)-1H-benzimidazole
PubChem CID82008698
Molecular FormulaC12H14N2O2S2
Molecular Weight282.39 g/mol
Exact Mass282.05
IUPAC Name4-methylsulfonyl-2-(thiolan-3-yl)-1H-benzimidazole
SMILESCS(=O)(=O)c1cccc2[nH]c(C3CCSC3)nc12
InChIInChI=1S/C12H14N2O2S2/c1-18(15,16)10-4-2-3-9-11(10)14-12(13-9)8-5-6-17-7-8/h2-4,8H,5-7H2,1H3,(H,13,14)
InChIKeyWSJGLYFIOFVIST-UHFFFAOYSA-N
XLogP2.19
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Albendazole Oxide
CID 83969
Albendazole sulfone
CID 53174
2-{2-[(4-methylphenyl)sulfonyl]ethyl}-1H-benzimidazole
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2-(5-Methyl-2-thienyl)-1H-benzimidazole
CID 870214
2-(2-thienyl)-1H-benzimidazole
CID 506600
Albendazole-2-aminosulfone
CID 88125
6-ethylsulfonyl-2-(3-phenylphenyl)-1H-benzimidazole
CID 56649677
1H-1,3-benzimidazol-2-ylmethyl phenyl sulfide
CID 1486498
1H-Benzimidazole-6-sulfonic acid, 2-butyl-
CID 1594685
2-(methanesulfonylmethyl)-1H-1,3-benzodiazole
CID 7063878
2-(3-phenylphenyl)-6-propylsulfonyl-1H-benzimidazole
CID 66575661
2-{[(1,1-dioxido-2,5-dihydrothiophen-3-yl)methyl]sulfanyl}-1H-benzimidazole
CID 603360

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-(thiolan-3-yl)-1H-benzimidazole?
The IUPAC name of 4-methylsulfonyl-2-(thiolan-3-yl)-1H-benzimidazole (CID 82008698) is 4-methylsulfonyl-2-(thiolan-3-yl)-1H-benzimidazole.
What is the SMILES notation for 4-methylsulfonyl-2-(thiolan-3-yl)-1H-benzimidazole?
The canonical SMILES for 4-methylsulfonyl-2-(thiolan-3-yl)-1H-benzimidazole is CS(=O)(=O)c1cccc2[nH]c(C3CCSC3)nc12.
What is the InChIKey of 4-methylsulfonyl-2-(thiolan-3-yl)-1H-benzimidazole?
The InChIKey is WSJGLYFIOFVIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S2/c1-18(15,16)10-4-2-3-9-11(10)14-12(13-9)8-5-6-17-7-8/h2-4,8H,5-7H2,1H3,(H,13,14).
What are the key properties of 4-methylsulfonyl-2-(thiolan-3-yl)-1H-benzimidazole?
4-methylsulfonyl-2-(thiolan-3-yl)-1H-benzimidazole has a molecular weight of 282.39 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-(thiolan-3-yl)-1H-benzimidazole is sourced from PubChem (CID 82008698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).