1-(4-hydroxy-3,5-diiodophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone

C12H10I2N2O2S — CID 581710

IUPAC1-(4-hydroxy-3,5-diiodophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone
SMILESCn1ccnc1SCC(=O)c1cc(I)c(O)c(I)c1
InChIInChI=1S/C12H10I2N2O2S/c1-16-3-2-15-12(16)19-6-10(17)7-4-8(13)11(18)9(14)5-7/h2-5,18H,6H2,1H3
InChIKeyQBDZLOJIIGXQHD-UHFFFAOYSA-N
MW500.10 g/mol
LogP3.31
Rot. Bonds4

About 1-(4-hydroxy-3,5-diiodophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone

1-(4-hydroxy-3,5-diiodophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone (PubChem CID 581710) has the molecular formula C12H10I2N2O2S and a molecular weight of 500.10 g/mol. Its IUPAC name is 1-(4-hydroxy-3,5-diiodophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-hydroxy-3,5-diiodophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone
PubChem CID581710
Molecular FormulaC12H10I2N2O2S
Molecular Weight500.10 g/mol
Exact Mass499.86
IUPAC Name1-(4-hydroxy-3,5-diiodophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone
SMILESCn1ccnc1SCC(=O)c1cc(I)c(O)c(I)c1
InChIInChI=1S/C12H10I2N2O2S/c1-16-3-2-15-12(16)19-6-10(17)7-4-8(13)11(18)9(14)5-7/h2-5,18H,6H2,1H3
InChIKeyQBDZLOJIIGXQHD-UHFFFAOYSA-N
XLogP3.31
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.10
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3,5-diiodophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-(4-hydroxy-3,5-diiodophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone (CID 581710) is 1-(4-hydroxy-3,5-diiodophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-hydroxy-3,5-diiodophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-(4-hydroxy-3,5-diiodophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone is Cn1ccnc1SCC(=O)c1cc(I)c(O)c(I)c1.
What is the InChIKey of 1-(4-hydroxy-3,5-diiodophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
The InChIKey is QBDZLOJIIGXQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10I2N2O2S/c1-16-3-2-15-12(16)19-6-10(17)7-4-8(13)11(18)9(14)5-7/h2-5,18H,6H2,1H3.
What are the key properties of 1-(4-hydroxy-3,5-diiodophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
1-(4-hydroxy-3,5-diiodophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone has a molecular weight of 500.10 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3,5-diiodophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 581710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).