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

4-methylsulfonyl-2-piperidin-4-yl-1H-benzimidazole
CID 82007515
2-(4,4-difluorocyclohexyl)-4-methylsulfonyl-1H-benzimidazole
CID 82000877
4-methylsulfonyl-2-piperidin-2-yl-1H-benzimidazole
CID 82008772
2-(4-methylsulfonyl-1H-benzimidazol-2-yl)cyclohexan-1-amine
CID 82008430
2-(3-methyloxolan-2-yl)-4-methylsulfonyl-1H-benzimidazole
CID 82008360
4-methylsulfonyl-2-(methylsulfonylmethyl)-1H-benzimidazole
CID 82007940
4-methylsulfonyl-2-pyridazin-4-yl-1H-benzimidazole
CID 104671046
4-methylsulfonyl-2-(pyrrolidin-3-ylmethyl)-1H-benzimidazole
CID 82008605
4-methylsulfonyl-2-(2-piperidin-4-ylethyl)-1H-benzimidazole
CID 82000573
1-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]cyclobutan-1-amine
CID 82008346
2-cyclopropyl-4-ethyl-1H-benzimidazole
CID 91216645
2-(5-bromothiophen-2-yl)-4-methylsulfonyl-1H-benzimidazole
CID 82007684

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).