1-(4-iodophenyl)-2-(4-methylsulfonylphenyl)sulfanylethanone

C15H13IO3S2 — CID 62402772

IUPAC1-(4-iodophenyl)-2-(4-methylsulfonylphenyl)sulfanylethanone
SMILESCS(=O)(=O)c1ccc(SCC(=O)c2ccc(I)cc2)cc1
InChIInChI=1S/C15H13IO3S2/c1-21(18,19)14-8-6-13(7-9-14)20-10-15(17)11-2-4-12(16)5-3-11/h2-9H,10H2,1H3
InChIKeyPPRMVLJWEBFITP-UHFFFAOYSA-N
MW432.30 g/mol
LogP3.67
Rot. Bonds5

About 1-(4-iodophenyl)-2-(4-methylsulfonylphenyl)sulfanylethanone

1-(4-iodophenyl)-2-(4-methylsulfonylphenyl)sulfanylethanone (PubChem CID 62402772) has the molecular formula C15H13IO3S2 and a molecular weight of 432.30 g/mol. Its IUPAC name is 1-(4-iodophenyl)-2-(4-methylsulfonylphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-iodophenyl)-2-(4-methylsulfonylphenyl)sulfanylethanone
PubChem CID62402772
Molecular FormulaC15H13IO3S2
Molecular Weight432.30 g/mol
Exact Mass431.94
IUPAC Name1-(4-iodophenyl)-2-(4-methylsulfonylphenyl)sulfanylethanone
SMILESCS(=O)(=O)c1ccc(SCC(=O)c2ccc(I)cc2)cc1
InChIInChI=1S/C15H13IO3S2/c1-21(18,19)14-8-6-13(7-9-14)20-10-15(17)11-2-4-12(16)5-3-11/h2-9H,10H2,1H3
InChIKeyPPRMVLJWEBFITP-UHFFFAOYSA-N
XLogP3.67
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 53.67
H-Bond Donors ≤ 50
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 1-(4-iodophenyl)-2-(4-methylsulfonylphenyl)sulfanylethanone?
The IUPAC name of 1-(4-iodophenyl)-2-(4-methylsulfonylphenyl)sulfanylethanone (CID 62402772) is 1-(4-iodophenyl)-2-(4-methylsulfonylphenyl)sulfanylethanone.
What is the SMILES notation for 1-(4-iodophenyl)-2-(4-methylsulfonylphenyl)sulfanylethanone?
The canonical SMILES for 1-(4-iodophenyl)-2-(4-methylsulfonylphenyl)sulfanylethanone is CS(=O)(=O)c1ccc(SCC(=O)c2ccc(I)cc2)cc1.
What is the InChIKey of 1-(4-iodophenyl)-2-(4-methylsulfonylphenyl)sulfanylethanone?
The InChIKey is PPRMVLJWEBFITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IO3S2/c1-21(18,19)14-8-6-13(7-9-14)20-10-15(17)11-2-4-12(16)5-3-11/h2-9H,10H2,1H3.
What are the key properties of 1-(4-iodophenyl)-2-(4-methylsulfonylphenyl)sulfanylethanone?
1-(4-iodophenyl)-2-(4-methylsulfonylphenyl)sulfanylethanone has a molecular weight of 432.30 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-2-(4-methylsulfonylphenyl)sulfanylethanone is sourced from PubChem (CID 62402772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).