2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid

C11H9F3N2O2S — CID 84617334

IUPAC2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCn1c(SCC(=O)O)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C11H9F3N2O2S/c1-16-8-3-2-6(11(12,13)14)4-7(8)15-10(16)19-5-9(17)18/h2-4H,5H2,1H3,(H,17,18)
InChIKeySZLWFDSAPDKEPR-UHFFFAOYSA-N
MW290.27 g/mol
LogP2.77
Rot. Bonds3

About 2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid

2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 84617334) has the molecular formula C11H9F3N2O2S and a molecular weight of 290.27 g/mol. Its IUPAC name is 2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID84617334
Molecular FormulaC11H9F3N2O2S
Molecular Weight290.27 g/mol
Exact Mass290.03
IUPAC Name2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCn1c(SCC(=O)O)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C11H9F3N2O2S/c1-16-8-3-2-6(11(12,13)14)4-7(8)15-10(16)19-5-9(17)18/h2-4H,5H2,1H3,(H,17,18)
InChIKeySZLWFDSAPDKEPR-UHFFFAOYSA-N
XLogP2.77
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid (CID 84617334) is 2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid is Cn1c(SCC(=O)O)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is SZLWFDSAPDKEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2S/c1-16-8-3-2-6(11(12,13)14)4-7(8)15-10(16)19-5-9(17)18/h2-4H,5H2,1H3,(H,17,18).
What are the key properties of 2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 290.27 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 84617334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).