2-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole-4-carboxylic acid

C14H18N2O2S — CID 113495139

IUPAC2-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole-4-carboxylic acid
SMILESCCC(CSC)n1c(C)nc2c(C(=O)O)cccc21
InChIInChI=1S/C14H18N2O2S/c1-4-10(8-19-3)16-9(2)15-13-11(14(17)18)6-5-7-12(13)16/h5-7,10H,4,8H2,1-3H3,(H,17,18)
InChIKeyZEAADOHEECJHSL-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.36
Rot. Bonds5

About 2-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole-4-carboxylic acid

2-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole-4-carboxylic acid (PubChem CID 113495139) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole-4-carboxylic acid
PubChem CID113495139
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name2-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole-4-carboxylic acid
SMILESCCC(CSC)n1c(C)nc2c(C(=O)O)cccc21
InChIInChI=1S/C14H18N2O2S/c1-4-10(8-19-3)16-9(2)15-13-11(14(17)18)6-5-7-12(13)16/h5-7,10H,4,8H2,1-3H3,(H,17,18)
InChIKeyZEAADOHEECJHSL-UHFFFAOYSA-N
XLogP3.36
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-pentan-3-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
CID 115542985
1-hexan-3-yl-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115543470
1-pentan-3-ylbenzimidazole-4-carboxylic acid
CID 115542982
1-propan-2-yl-2-propylbenzimidazole-4-carboxylic acid
CID 113332159
2-(chloromethyl)-4-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole
CID 114041864
2-(4-carboxy-1-methylbenzimidazol-2-yl)-1-methylbenzimidazole-4-carboxylic acid;platinum
CID 91868096
2-methyl-1-(5-methylhexyl)benzimidazole-4-carboxylic acid
CID 115543972
1-[2-(dimethylamino)ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115542757
1-(2-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115543015
2-methyl-1-pentan-3-ylbenzimidazole-5-carboxylic acid
CID 43322906
2-ethyl-1-(1-methylsulfonylpropan-2-yl)benzimidazole-4-carboxylic acid
CID 115543744
1-(3-ethoxypropyl)-2-methylbenzimidazole-4-carboxylic acid
CID 113332181

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole-4-carboxylic acid?
The IUPAC name of 2-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole-4-carboxylic acid (CID 113495139) is 2-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole-4-carboxylic acid is CCC(CSC)n1c(C)nc2c(C(=O)O)cccc21.
What is the InChIKey of 2-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole-4-carboxylic acid?
The InChIKey is ZEAADOHEECJHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-4-10(8-19-3)16-9(2)15-13-11(14(17)18)6-5-7-12(13)16/h5-7,10H,4,8H2,1-3H3,(H,17,18).
What are the key properties of 2-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole-4-carboxylic acid?
2-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole-4-carboxylic acid has a molecular weight of 278.38 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 113495139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).