2-methyl-1-(3-methylsulfonylpropyl)benzimidazole

C12H16N2O2S — CID 79760730

IUPAC2-methyl-1-(3-methylsulfonylpropyl)benzimidazole
SMILESCc1nc2ccccc2n1CCCS(C)(=O)=O
InChIInChI=1S/C12H16N2O2S/c1-10-13-11-6-3-4-7-12(11)14(10)8-5-9-17(2,15)16/h3-4,6-7H,5,8-9H2,1-2H3
InChIKeyNBAYQSWJJSXGFR-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.78
Rot. Bonds4

About 2-methyl-1-(3-methylsulfonylpropyl)benzimidazole

2-methyl-1-(3-methylsulfonylpropyl)benzimidazole (PubChem CID 79760730) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-methyl-1-(3-methylsulfonylpropyl)benzimidazole.

Molecular Properties

Compound Name2-methyl-1-(3-methylsulfonylpropyl)benzimidazole
PubChem CID79760730
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name2-methyl-1-(3-methylsulfonylpropyl)benzimidazole
SMILESCc1nc2ccccc2n1CCCS(C)(=O)=O
InChIInChI=1S/C12H16N2O2S/c1-10-13-11-6-3-4-7-12(11)14(10)8-5-9-17(2,15)16/h3-4,6-7H,5,8-9H2,1-2H3
InChIKeyNBAYQSWJJSXGFR-UHFFFAOYSA-N
XLogP1.78
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-ethylsulfonylpropyl)-2-methylbenzimidazole
CID 79762327
6-(2-methylbenzimidazol-1-yl)hexanal
CID 169157761
4-(2-methylbenzimidazol-1-yl)butanenitrile
CID 24690449
1-(4-methoxybutyl)-2-methylbenzimidazole
CID 104649828
2-(2-methylbenzimidazol-1-yl)ethanol
CID 761926
3-(2-methylsulfonylbenzimidazol-1-yl)propane-1-sulfonate
CID 162460225
3-(2-methylbenzimidazol-1-yl)propanal
CID 63041699
3-iodo-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]indazole
CID 10278292
2-[2-[2-(2-methylbenzimidazol-1-yl)ethylsulfonyl]ethyl]isoindole-1,3-dione
CID 70329737
4-(2-methylbenzimidazol-1-yl)butanethioamide
CID 24696929
N'-hydroxy-5-(2-methylbenzimidazol-1-yl)pentanimidamide
CID 54965968
2-(2-methylbenzimidazol-1-yl)acetic acid
CID 75530217

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylsulfonylpropyl)benzimidazole?
The IUPAC name of 2-methyl-1-(3-methylsulfonylpropyl)benzimidazole (CID 79760730) is 2-methyl-1-(3-methylsulfonylpropyl)benzimidazole.
What is the SMILES notation for 2-methyl-1-(3-methylsulfonylpropyl)benzimidazole?
The canonical SMILES for 2-methyl-1-(3-methylsulfonylpropyl)benzimidazole is Cc1nc2ccccc2n1CCCS(C)(=O)=O.
What is the InChIKey of 2-methyl-1-(3-methylsulfonylpropyl)benzimidazole?
The InChIKey is NBAYQSWJJSXGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-10-13-11-6-3-4-7-12(11)14(10)8-5-9-17(2,15)16/h3-4,6-7H,5,8-9H2,1-2H3.
What are the key properties of 2-methyl-1-(3-methylsulfonylpropyl)benzimidazole?
2-methyl-1-(3-methylsulfonylpropyl)benzimidazole has a molecular weight of 252.34 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylsulfonylpropyl)benzimidazole is sourced from PubChem (CID 79760730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).