4-iodo-1-(2-methylsulfinylethyl)pyrrole-2-carboxylic acid

C8H10INO3S — CID 114606745

IUPAC4-iodo-1-(2-methylsulfinylethyl)pyrrole-2-carboxylic acid
SMILESCS(=O)CCn1cc(I)cc1C(=O)O
InChIInChI=1S/C8H10INO3S/c1-14(13)3-2-10-5-6(9)4-7(10)8(11)12/h4-5H,2-3H2,1H3,(H,11,12)
InChIKeyBTPMZTFKAVDFDD-UHFFFAOYSA-N
MW327.14 g/mol
LogP1.17
Rot. Bonds4

About 4-iodo-1-(2-methylsulfinylethyl)pyrrole-2-carboxylic acid

4-iodo-1-(2-methylsulfinylethyl)pyrrole-2-carboxylic acid (PubChem CID 114606745) has the molecular formula C8H10INO3S and a molecular weight of 327.14 g/mol. Its IUPAC name is 4-iodo-1-(2-methylsulfinylethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-iodo-1-(2-methylsulfinylethyl)pyrrole-2-carboxylic acid
PubChem CID114606745
Molecular FormulaC8H10INO3S
Molecular Weight327.14 g/mol
Exact Mass326.94
IUPAC Name4-iodo-1-(2-methylsulfinylethyl)pyrrole-2-carboxylic acid
SMILESCS(=O)CCn1cc(I)cc1C(=O)O
InChIInChI=1S/C8H10INO3S/c1-14(13)3-2-10-5-6(9)4-7(10)8(11)12/h4-5H,2-3H2,1H3,(H,11,12)
InChIKeyBTPMZTFKAVDFDD-UHFFFAOYSA-N
XLogP1.17
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.14
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluoroethyl)-4-iodopyrrole-2-carboxylic acid
CID 130504623
4-acetyl-1-(3-methylsulfinylpropyl)pyrrole-2-carboxylic acid
CID 114606792
1-[2-[ethyl(methyl)amino]ethyl]-4-iodopyrrole-2-carboxylic acid
CID 114605102
4-iodo-1-(7-methyloctyl)pyrrole-2-carboxylic acid
CID 107817732
4-iodo-1-(3-methylsulfanylbutyl)pyrrole-2-carboxylic acid
CID 114606827
1-(2-cyclohexylethyl)-4-iodopyrrole-2-carboxylic acid
CID 114604177
4-iodo-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrrole-2-carboxylic acid
CID 114605948
1-(2-ethoxypropyl)-4-iodopyrrole-2-carboxylic acid
CID 114606710
4-iodo-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid
CID 114604123
4-iodo-1-[2-(triazol-1-yl)ethyl]pyrrole-2-carboxylic acid
CID 114606553
4-iodo-1-[(2-methylcyclopropyl)methyl]pyrrole-2-carboxylic acid
CID 114606643
1-[3-[benzyl(methyl)amino]propyl]-4-iodopyrrole-2-carboxylic acid
CID 114603823

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-(2-methylsulfinylethyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-iodo-1-(2-methylsulfinylethyl)pyrrole-2-carboxylic acid (CID 114606745) is 4-iodo-1-(2-methylsulfinylethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-iodo-1-(2-methylsulfinylethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-iodo-1-(2-methylsulfinylethyl)pyrrole-2-carboxylic acid is CS(=O)CCn1cc(I)cc1C(=O)O.
What is the InChIKey of 4-iodo-1-(2-methylsulfinylethyl)pyrrole-2-carboxylic acid?
The InChIKey is BTPMZTFKAVDFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10INO3S/c1-14(13)3-2-10-5-6(9)4-7(10)8(11)12/h4-5H,2-3H2,1H3,(H,11,12).
What are the key properties of 4-iodo-1-(2-methylsulfinylethyl)pyrrole-2-carboxylic acid?
4-iodo-1-(2-methylsulfinylethyl)pyrrole-2-carboxylic acid has a molecular weight of 327.14 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-(2-methylsulfinylethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114606745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).