1-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone

C13H9IN4OS — CID 62253611

IUPAC1-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
SMILESO=C(CSc1ncnc2nc[nH]c12)c1ccc(I)cc1
InChIInChI=1S/C13H9IN4OS/c14-9-3-1-8(2-4-9)10(19)5-20-13-11-12(16-6-15-11)17-7-18-13/h1-4,6-7H,5H2,(H,15,16,17,18)
InChIKeyQJGUPIUFRAXVKX-UHFFFAOYSA-N
MW396.21 g/mol
LogP2.93
Rot. Bonds4

About 1-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone

1-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone (PubChem CID 62253611) has the molecular formula C13H9IN4OS and a molecular weight of 396.21 g/mol. Its IUPAC name is 1-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
PubChem CID62253611
Molecular FormulaC13H9IN4OS
Molecular Weight396.21 g/mol
Exact Mass395.95
IUPAC Name1-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
SMILESO=C(CSc1ncnc2nc[nH]c12)c1ccc(I)cc1
InChIInChI=1S/C13H9IN4OS/c14-9-3-1-8(2-4-9)10(19)5-20-13-11-12(16-6-15-11)17-7-18-13/h1-4,6-7H,5H2,(H,15,16,17,18)
InChIKeyQJGUPIUFRAXVKX-UHFFFAOYSA-N
XLogP2.93
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.21
LogP ≤ 52.93
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-iodophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone?
The IUPAC name of 1-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone (CID 62253611) is 1-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone?
The canonical SMILES for 1-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone is O=C(CSc1ncnc2nc[nH]c12)c1ccc(I)cc1.
What is the InChIKey of 1-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone?
The InChIKey is QJGUPIUFRAXVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9IN4OS/c14-9-3-1-8(2-4-9)10(19)5-20-13-11-12(16-6-15-11)17-7-18-13/h1-4,6-7H,5H2,(H,15,16,17,18).
What are the key properties of 1-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone?
1-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone has a molecular weight of 396.21 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone is sourced from PubChem (CID 62253611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).