3-(2-methylsulfanylimidazol-1-yl)benzoic acid

C11H10N2O2S — CID 39869084

IUPAC3-(2-methylsulfanylimidazol-1-yl)benzoic acid
SMILESCSc1nccn1-c1cccc(C(=O)O)c1
InChIInChI=1S/C11H10N2O2S/c1-16-11-12-5-6-13(11)9-4-2-3-8(7-9)10(14)15/h2-7H,1H3,(H,14,15)
InChIKeyHJYFTERKJKJIDX-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.29
Rot. Bonds3

About 3-(2-methylsulfanylimidazol-1-yl)benzoic acid

3-(2-methylsulfanylimidazol-1-yl)benzoic acid (PubChem CID 39869084) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 3-(2-methylsulfanylimidazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(2-methylsulfanylimidazol-1-yl)benzoic acid
PubChem CID39869084
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name3-(2-methylsulfanylimidazol-1-yl)benzoic acid
SMILESCSc1nccn1-c1cccc(C(=O)O)c1
InChIInChI=1S/C11H10N2O2S/c1-16-11-12-5-6-13(11)9-4-2-3-8(7-9)10(14)15/h2-7H,1H3,(H,14,15)
InChIKeyHJYFTERKJKJIDX-UHFFFAOYSA-N
XLogP2.29
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylimidazol-1-yl)benzoic acid?
The IUPAC name of 3-(2-methylsulfanylimidazol-1-yl)benzoic acid (CID 39869084) is 3-(2-methylsulfanylimidazol-1-yl)benzoic acid.
What is the SMILES notation for 3-(2-methylsulfanylimidazol-1-yl)benzoic acid?
The canonical SMILES for 3-(2-methylsulfanylimidazol-1-yl)benzoic acid is CSc1nccn1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2-methylsulfanylimidazol-1-yl)benzoic acid?
The InChIKey is HJYFTERKJKJIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-16-11-12-5-6-13(11)9-4-2-3-8(7-9)10(14)15/h2-7H,1H3,(H,14,15).
What are the key properties of 3-(2-methylsulfanylimidazol-1-yl)benzoic acid?
3-(2-methylsulfanylimidazol-1-yl)benzoic acid has a molecular weight of 234.28 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylimidazol-1-yl)benzoic acid is sourced from PubChem (CID 39869084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).