2-methyl-3-(2-methylsulfanylethyl)benzimidazole-4-carboxylic acid

C12H14N2O2S — CID 112577314

IUPAC2-methyl-3-(2-methylsulfanylethyl)benzimidazole-4-carboxylic acid
SMILESCSCCn1c(C)nc2cccc(C(=O)O)c21
InChIInChI=1S/C12H14N2O2S/c1-8-13-10-5-3-4-9(12(15)16)11(10)14(8)6-7-17-2/h3-5H,6-7H2,1-2H3,(H,15,16)
InChIKeyFODDVDRVYJKRPA-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.41
Rot. Bonds4

About 2-methyl-3-(2-methylsulfanylethyl)benzimidazole-4-carboxylic acid

2-methyl-3-(2-methylsulfanylethyl)benzimidazole-4-carboxylic acid (PubChem CID 112577314) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-methyl-3-(2-methylsulfanylethyl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-(2-methylsulfanylethyl)benzimidazole-4-carboxylic acid
PubChem CID112577314
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name2-methyl-3-(2-methylsulfanylethyl)benzimidazole-4-carboxylic acid
SMILESCSCCn1c(C)nc2cccc(C(=O)O)c21
InChIInChI=1S/C12H14N2O2S/c1-8-13-10-5-3-4-9(12(15)16)11(10)14(8)6-7-17-2/h3-5H,6-7H2,1-2H3,(H,15,16)
InChIKeyFODDVDRVYJKRPA-UHFFFAOYSA-N
XLogP2.41
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-(4-methylpentyl)benzimidazole-4-carboxylic acid
CID 112577289
3-(2-cyclopropylethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 112577362
2-methyl-3-[(6-methyl-2-pyridinyl)methyl]benzimidazole-4-carboxylic acid
CID 115933267
2-methyl-3-(2-thiomorpholin-4-ylethyl)benzimidazole-4-carboxylic acid
CID 106326675
3-(2,3-dimethylbutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 112577342
3-[2-[cyclopropyl(methyl)amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115933325
2-methyl-3-[2-(1-methylpyrazol-3-yl)ethyl]benzimidazole-4-carboxylic acid
CID 106106057
2-methyl-3-[2-(methylamino)-2-oxoethyl]benzimidazole-4-carboxylic acid
CID 112577140
2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid
CID 115933343
2-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid
CID 115933345
3-(furan-2-ylmethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 112577090
2-methyl-3-(pyridazin-3-ylmethyl)benzimidazole-4-carboxylic acid
CID 106897309

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methylsulfanylethyl)benzimidazole-4-carboxylic acid?
The IUPAC name of 2-methyl-3-(2-methylsulfanylethyl)benzimidazole-4-carboxylic acid (CID 112577314) is 2-methyl-3-(2-methylsulfanylethyl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-(2-methylsulfanylethyl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-(2-methylsulfanylethyl)benzimidazole-4-carboxylic acid is CSCCn1c(C)nc2cccc(C(=O)O)c21.
What is the InChIKey of 2-methyl-3-(2-methylsulfanylethyl)benzimidazole-4-carboxylic acid?
The InChIKey is FODDVDRVYJKRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-8-13-10-5-3-4-9(12(15)16)11(10)14(8)6-7-17-2/h3-5H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-3-(2-methylsulfanylethyl)benzimidazole-4-carboxylic acid?
2-methyl-3-(2-methylsulfanylethyl)benzimidazole-4-carboxylic acid has a molecular weight of 250.32 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methylsulfanylethyl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 112577314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).