4-iodo-1-(3-methylsulfanylbutyl)pyrrole-2-carboxylic acid

C10H14INO2S — CID 114606827

IUPAC4-iodo-1-(3-methylsulfanylbutyl)pyrrole-2-carboxylic acid
SMILESCSC(C)CCn1cc(I)cc1C(=O)O
InChIInChI=1S/C10H14INO2S/c1-7(15-2)3-4-12-6-8(11)5-9(12)10(13)14/h5-7H,3-4H2,1-2H3,(H,13,14)
InChIKeyGPFHAXJWUIANDE-UHFFFAOYSA-N
MW339.20 g/mol
LogP2.93
Rot. Bonds5

About 4-iodo-1-(3-methylsulfanylbutyl)pyrrole-2-carboxylic acid

4-iodo-1-(3-methylsulfanylbutyl)pyrrole-2-carboxylic acid (PubChem CID 114606827) has the molecular formula C10H14INO2S and a molecular weight of 339.20 g/mol. Its IUPAC name is 4-iodo-1-(3-methylsulfanylbutyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-iodo-1-(3-methylsulfanylbutyl)pyrrole-2-carboxylic acid
PubChem CID114606827
Molecular FormulaC10H14INO2S
Molecular Weight339.20 g/mol
Exact Mass338.98
IUPAC Name4-iodo-1-(3-methylsulfanylbutyl)pyrrole-2-carboxylic acid
SMILESCSC(C)CCn1cc(I)cc1C(=O)O
InChIInChI=1S/C10H14INO2S/c1-7(15-2)3-4-12-6-8(11)5-9(12)10(13)14/h5-7H,3-4H2,1-2H3,(H,13,14)
InChIKeyGPFHAXJWUIANDE-UHFFFAOYSA-N
XLogP2.93
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-(3-methylsulfanylbutyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-iodo-1-(3-methylsulfanylbutyl)pyrrole-2-carboxylic acid (CID 114606827) is 4-iodo-1-(3-methylsulfanylbutyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-iodo-1-(3-methylsulfanylbutyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-iodo-1-(3-methylsulfanylbutyl)pyrrole-2-carboxylic acid is CSC(C)CCn1cc(I)cc1C(=O)O.
What is the InChIKey of 4-iodo-1-(3-methylsulfanylbutyl)pyrrole-2-carboxylic acid?
The InChIKey is GPFHAXJWUIANDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14INO2S/c1-7(15-2)3-4-12-6-8(11)5-9(12)10(13)14/h5-7H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 4-iodo-1-(3-methylsulfanylbutyl)pyrrole-2-carboxylic acid?
4-iodo-1-(3-methylsulfanylbutyl)pyrrole-2-carboxylic acid has a molecular weight of 339.20 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-(3-methylsulfanylbutyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114606827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).