1-(3-methylsulfanylphenyl)pyrrole-2-carboxylic acid

C12H11NO2S — CID 43477074

IUPAC1-(3-methylsulfanylphenyl)pyrrole-2-carboxylic acid
SMILESCSc1cccc(-n2cccc2C(=O)O)c1
InChIInChI=1S/C12H11NO2S/c1-16-10-5-2-4-9(8-10)13-7-3-6-11(13)12(14)15/h2-8H,1H3,(H,14,15)
InChIKeyGRUJJRHQOZSTSG-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.90
Rot. Bonds3

About 1-(3-methylsulfanylphenyl)pyrrole-2-carboxylic acid

1-(3-methylsulfanylphenyl)pyrrole-2-carboxylic acid (PubChem CID 43477074) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 1-(3-methylsulfanylphenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylsulfanylphenyl)pyrrole-2-carboxylic acid
PubChem CID43477074
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name1-(3-methylsulfanylphenyl)pyrrole-2-carboxylic acid
SMILESCSc1cccc(-n2cccc2C(=O)O)c1
InChIInChI=1S/C12H11NO2S/c1-16-10-5-2-4-9(8-10)13-7-3-6-11(13)12(14)15/h2-8H,1H3,(H,14,15)
InChIKeyGRUJJRHQOZSTSG-UHFFFAOYSA-N
XLogP2.90
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-cyanophenyl)pyrrole-2-carboxylic acid
CID 10488716
1-methyl-4-(3-methylsulfanylphenyl)pyrazine-2,3-dione
CID 172902018
4-(2-hydroxyethyl)-1-(3-methylsulfanylphenyl)pyrazole-3-carboxylic acid
CID 43135272
1-(4-bromophenyl)pyrrole-2-carboxylic acid
CID 1491696
5-amino-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid
CID 82365387
1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid
CID 82860291
5-(2-methylprop-1-enyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid
CID 82361642
5-(methoxymethyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid
CID 82361584
1-(4-bromo-2-methylphenyl)pyrrole-2-carboxylic acid
CID 17390087
1-[1-(3-methylsulfanylphenyl)-5-phenyltriazol-4-yl]ethanone
CID 94940193
1-(1-methylpyrazol-3-yl)pyrrole-2-carboxylic acid
CID 79778630
1-[4-(2-amino-2-carboxyethyl)-3-methylphenyl]pyrrole-2-carboxylic acid;dihydrate
CID 23458827

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylphenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-(3-methylsulfanylphenyl)pyrrole-2-carboxylic acid (CID 43477074) is 1-(3-methylsulfanylphenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(3-methylsulfanylphenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-(3-methylsulfanylphenyl)pyrrole-2-carboxylic acid is CSc1cccc(-n2cccc2C(=O)O)c1.
What is the InChIKey of 1-(3-methylsulfanylphenyl)pyrrole-2-carboxylic acid?
The InChIKey is GRUJJRHQOZSTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-16-10-5-2-4-9(8-10)13-7-3-6-11(13)12(14)15/h2-8H,1H3,(H,14,15).
What are the key properties of 1-(3-methylsulfanylphenyl)pyrrole-2-carboxylic acid?
1-(3-methylsulfanylphenyl)pyrrole-2-carboxylic acid has a molecular weight of 233.29 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylphenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 43477074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).