2-(3-methylbutyl)-6-methylsulfonyl-1H-benzimidazole

C13H18N2O2S — CID 62068084

IUPAC2-(3-methylbutyl)-6-methylsulfonyl-1H-benzimidazole
SMILESCC(C)CCc1nc2ccc(S(C)(=O)=O)cc2[nH]1
InChIInChI=1S/C13H18N2O2S/c1-9(2)4-7-13-14-11-6-5-10(18(3,16)17)8-12(11)15-13/h5-6,8-9H,4,7H2,1-3H3,(H,14,15)
InChIKeyRIBNZZIFBVXNMJ-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.56
Rot. Bonds4

About 2-(3-methylbutyl)-6-methylsulfonyl-1H-benzimidazole

2-(3-methylbutyl)-6-methylsulfonyl-1H-benzimidazole (PubChem CID 62068084) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-(3-methylbutyl)-6-methylsulfonyl-1H-benzimidazole.

Molecular Properties

Compound Name2-(3-methylbutyl)-6-methylsulfonyl-1H-benzimidazole
PubChem CID62068084
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-(3-methylbutyl)-6-methylsulfonyl-1H-benzimidazole
SMILESCC(C)CCc1nc2ccc(S(C)(=O)=O)cc2[nH]1
InChIInChI=1S/C13H18N2O2S/c1-9(2)4-7-13-14-11-6-5-10(18(3,16)17)8-12(11)15-13/h5-6,8-9H,4,7H2,1-3H3,(H,14,15)
InChIKeyRIBNZZIFBVXNMJ-UHFFFAOYSA-N
XLogP2.56
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-6-methylsulfonyl-1H-benzimidazole
CID 62067786
2-methyl-1-(6-methylsulfonyl-1H-benzimidazol-2-yl)propan-2-amine
CID 64671829
disodium;2-(3-sulfonatopentyl)-3H-benzimidazole-5-sulfonate
CID 159487489
6-methylsulfonyl-2-propan-2-yl-1H-benzimidazole;molecular hydrogen
CID 142431788
(1S)-1-(6-methylsulfonyl-1H-benzimidazol-2-yl)ethanol
CID 66264432
1-[(6-methylsulfonyl-1H-benzimidazol-2-yl)methyl]cyclobutan-1-amine
CID 79846343
2-[2-(3-methylbutylsulfonyl)ethyl]-3H-benzimidazol-5-amine
CID 107751734
6-(6-methylsulfonyl-1H-benzimidazol-2-yl)heptan-2-amine
CID 65285595
2-ethyl-6-[(2-ethyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazole
CID 139799496
[6-[[2-(hydroxymethyl)-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazol-2-yl]methanol
CID 1080107
2-ethyl-3H-benzimidazole-5-sulfonamide
CID 60649079
2-(1,4-diazepan-1-ylmethyl)-6-methylsulfonyl-1H-benzimidazole
CID 62823587

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-6-methylsulfonyl-1H-benzimidazole?
The IUPAC name of 2-(3-methylbutyl)-6-methylsulfonyl-1H-benzimidazole (CID 62068084) is 2-(3-methylbutyl)-6-methylsulfonyl-1H-benzimidazole.
What is the SMILES notation for 2-(3-methylbutyl)-6-methylsulfonyl-1H-benzimidazole?
The canonical SMILES for 2-(3-methylbutyl)-6-methylsulfonyl-1H-benzimidazole is CC(C)CCc1nc2ccc(S(C)(=O)=O)cc2[nH]1.
What is the InChIKey of 2-(3-methylbutyl)-6-methylsulfonyl-1H-benzimidazole?
The InChIKey is RIBNZZIFBVXNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-9(2)4-7-13-14-11-6-5-10(18(3,16)17)8-12(11)15-13/h5-6,8-9H,4,7H2,1-3H3,(H,14,15).
What are the key properties of 2-(3-methylbutyl)-6-methylsulfonyl-1H-benzimidazole?
2-(3-methylbutyl)-6-methylsulfonyl-1H-benzimidazole has a molecular weight of 266.37 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-6-methylsulfonyl-1H-benzimidazole is sourced from PubChem (CID 62068084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).