2-methylsulfonyl-1-(oxolan-2-ylmethyl)benzimidazole

C13H16N2O3S — CID 154760702

IUPAC2-methylsulfonyl-1-(oxolan-2-ylmethyl)benzimidazole
SMILESCS(=O)(=O)c1nc2ccccc2n1CC1CCCO1
InChIInChI=1S/C13H16N2O3S/c1-19(16,17)13-14-11-6-2-3-7-12(11)15(13)9-10-5-4-8-18-10/h2-3,6-7,10H,4-5,8-9H2,1H3
InChIKeyXMWXSQCCNHSKPO-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.62
Rot. Bonds3

About 2-methylsulfonyl-1-(oxolan-2-ylmethyl)benzimidazole

2-methylsulfonyl-1-(oxolan-2-ylmethyl)benzimidazole (PubChem CID 154760702) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-methylsulfonyl-1-(oxolan-2-ylmethyl)benzimidazole.

Molecular Properties

Compound Name2-methylsulfonyl-1-(oxolan-2-ylmethyl)benzimidazole
PubChem CID154760702
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-methylsulfonyl-1-(oxolan-2-ylmethyl)benzimidazole
SMILESCS(=O)(=O)c1nc2ccccc2n1CC1CCCO1
InChIInChI=1S/C13H16N2O3S/c1-19(16,17)13-14-11-6-2-3-7-12(11)15(13)9-10-5-4-8-18-10/h2-3,6-7,10H,4-5,8-9H2,1H3
InChIKeyXMWXSQCCNHSKPO-UHFFFAOYSA-N
XLogP1.62
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(chloromethyl)-1-(oxolan-2-ylmethyl)benzimidazole
CID 43149486
3-methyl-1-[[(2R)-oxan-2-yl]methyl]quinoxalin-2-one
CID 97196072
2-[(4-methylphenoxy)methyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole
CID 100659308
3-[1-(oxolan-2-ylmethyl)benzimidazol-2-yl]propan-1-amine
CID 50877230
5-(chloromethyl)-2-methylsulfonyl-1-[[(2S)-oxolan-2-yl]methyl]imidazole
CID 94133723
2-[1-(oxolan-2-ylmethyl)benzimidazol-2-yl]ethanethioamide
CID 55244932
1-[(3R)-3-methylpiperidin-1-yl]-2-(2-methylsulfonylbenzimidazol-1-yl)ethanone
CID 26550314
N-[(1S,2S)-2-methylcyclohexyl]-2-(2-methylsulfonylbenzimidazol-1-yl)acetamide
CID 27934156
3-morpholin-4-yl-1-[[(2S)-oxan-2-yl]methyl]quinoxalin-2-one
CID 94181113
2-methyl-1-[3-(oxolan-2-yl)propyl]benzimidazole
CID 79762204
1-(1-ethylbenzimidazol-2-yl)-3-(oxolan-2-yl)propan-2-one
CID 79753354
1,3-bis[[(2S)-oxolan-2-yl]methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole
CID 97182663

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-1-(oxolan-2-ylmethyl)benzimidazole?
The IUPAC name of 2-methylsulfonyl-1-(oxolan-2-ylmethyl)benzimidazole (CID 154760702) is 2-methylsulfonyl-1-(oxolan-2-ylmethyl)benzimidazole.
What is the SMILES notation for 2-methylsulfonyl-1-(oxolan-2-ylmethyl)benzimidazole?
The canonical SMILES for 2-methylsulfonyl-1-(oxolan-2-ylmethyl)benzimidazole is CS(=O)(=O)c1nc2ccccc2n1CC1CCCO1.
What is the InChIKey of 2-methylsulfonyl-1-(oxolan-2-ylmethyl)benzimidazole?
The InChIKey is XMWXSQCCNHSKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-19(16,17)13-14-11-6-2-3-7-12(11)15(13)9-10-5-4-8-18-10/h2-3,6-7,10H,4-5,8-9H2,1H3.
What are the key properties of 2-methylsulfonyl-1-(oxolan-2-ylmethyl)benzimidazole?
2-methylsulfonyl-1-(oxolan-2-ylmethyl)benzimidazole has a molecular weight of 280.35 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-1-(oxolan-2-ylmethyl)benzimidazole is sourced from PubChem (CID 154760702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).