2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid

C13H14N2O2S — CID 80997558

IUPAC2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid
SMILESCc1ccc2nc(SC3CCC3C(=O)O)[nH]c2c1
InChIInChI=1S/C13H14N2O2S/c1-7-2-4-9-10(6-7)15-13(14-9)18-11-5-3-8(11)12(16)17/h2,4,6,8,11H,3,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyFTKABCVGIPNNCA-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.83
Rot. Bonds3

About 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid

2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid (PubChem CID 80997558) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid
PubChem CID80997558
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid
SMILESCc1ccc2nc(SC3CCC3C(=O)O)[nH]c2c1
InChIInChI=1S/C13H14N2O2S/c1-7-2-4-9-10(6-7)15-13(14-9)18-11-5-3-8(11)12(16)17/h2,4,6,8,11H,3,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyFTKABCVGIPNNCA-UHFFFAOYSA-N
XLogP2.83
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid (CID 80997558) is 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid is Cc1ccc2nc(SC3CCC3C(=O)O)[nH]c2c1.
What is the InChIKey of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid?
The InChIKey is FTKABCVGIPNNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-7-2-4-9-10(6-7)15-13(14-9)18-11-5-3-8(11)12(16)17/h2,4,6,8,11H,3,5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid?
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid has a molecular weight of 262.33 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 80997558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).