2-[1-(3-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid

C12H11IN2O2S — CID 81336856

IUPAC2-[1-(3-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(-c2cccc(I)c2)c(SCC(=O)O)n1
InChIInChI=1S/C12H11IN2O2S/c1-8-6-15(10-4-2-3-9(13)5-10)12(14-8)18-7-11(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeySPQLDAVDDYSEAR-UHFFFAOYSA-N
MW374.20 g/mol
LogP2.96
Rot. Bonds4

About 2-[1-(3-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid

2-[1-(3-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81336856) has the molecular formula C12H11IN2O2S and a molecular weight of 374.20 g/mol. Its IUPAC name is 2-[1-(3-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID81336856
Molecular FormulaC12H11IN2O2S
Molecular Weight374.20 g/mol
Exact Mass373.96
IUPAC Name2-[1-(3-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(-c2cccc(I)c2)c(SCC(=O)O)n1
InChIInChI=1S/C12H11IN2O2S/c1-8-6-15(10-4-2-3-9(13)5-10)12(14-8)18-7-11(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeySPQLDAVDDYSEAR-UHFFFAOYSA-N
XLogP2.96
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.20
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid (CID 81336856) is 2-[1-(3-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid is Cc1cn(-c2cccc(I)c2)c(SCC(=O)O)n1.
What is the InChIKey of 2-[1-(3-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is SPQLDAVDDYSEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN2O2S/c1-8-6-15(10-4-2-3-9(13)5-10)12(14-8)18-7-11(16)17/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 2-[1-(3-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-(3-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 374.20 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81336856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).