3-(2-methylsulfanylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid

C12H14N2O3S — CID 113466586

IUPAC3-(2-methylsulfanylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
SMILESCSC(C)Cn1c(=O)[nH]c2cccc(C(=O)O)c21
InChIInChI=1S/C12H14N2O3S/c1-7(18-2)6-14-10-8(11(15)16)4-3-5-9(10)13-12(14)17/h3-5,7H,6H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyMFLZAFMNIVBNNW-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.78
Rot. Bonds4

About 3-(2-methylsulfanylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid

3-(2-methylsulfanylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid (PubChem CID 113466586) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-(2-methylsulfanylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylsulfanylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
PubChem CID113466586
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name3-(2-methylsulfanylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
SMILESCSC(C)Cn1c(=O)[nH]c2cccc(C(=O)O)c21
InChIInChI=1S/C12H14N2O3S/c1-7(18-2)6-14-10-8(11(15)16)4-3-5-9(10)13-12(14)17/h3-5,7H,6H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyMFLZAFMNIVBNNW-UHFFFAOYSA-N
XLogP1.78
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 3-(2-methylsulfanylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid (CID 113466586) is 3-(2-methylsulfanylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(2-methylsulfanylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-(2-methylsulfanylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid is CSC(C)Cn1c(=O)[nH]c2cccc(C(=O)O)c21.
What is the InChIKey of 3-(2-methylsulfanylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid?
The InChIKey is MFLZAFMNIVBNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-7(18-2)6-14-10-8(11(15)16)4-3-5-9(10)13-12(14)17/h3-5,7H,6H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 3-(2-methylsulfanylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid?
3-(2-methylsulfanylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid has a molecular weight of 266.32 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 113466586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).