1-(1,1-dioxothiolan-3-yl)-2-(4-iodophenyl)ethanone

C12H13IO3S — CID 115336298

IUPAC1-(1,1-dioxothiolan-3-yl)-2-(4-iodophenyl)ethanone
SMILESO=C(Cc1ccc(I)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H13IO3S/c13-11-3-1-9(2-4-11)7-12(14)10-5-6-17(15,16)8-10/h1-4,10H,5-8H2
InChIKeyQDYDQTPZCOTBPU-UHFFFAOYSA-N
MW364.20 g/mol
LogP1.84
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-2-(4-iodophenyl)ethanone

1-(1,1-dioxothiolan-3-yl)-2-(4-iodophenyl)ethanone (PubChem CID 115336298) has the molecular formula C12H13IO3S and a molecular weight of 364.20 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-(4-iodophenyl)ethanone.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-(4-iodophenyl)ethanone
PubChem CID115336298
Molecular FormulaC12H13IO3S
Molecular Weight364.20 g/mol
Exact Mass363.96
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-(4-iodophenyl)ethanone
SMILESO=C(Cc1ccc(I)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H13IO3S/c13-11-3-1-9(2-4-11)7-12(14)10-5-6-17(15,16)8-10/h1-4,10H,5-8H2
InChIKeyQDYDQTPZCOTBPU-UHFFFAOYSA-N
XLogP1.84
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
CID 64904345
1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 64904975
1-cyclopropyl-2-(4-iodophenyl)ethanone
CID 65478499
1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 115336214
2-(4-chloro-3-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
CID 107884081
1-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)ethanone
CID 64904976
2-(4-iodophenyl)-1-(3-methylcyclopentyl)ethanone
CID 65476464
1-(3-aminocyclopentyl)-2-(4-iodophenyl)ethanone
CID 116587269
1-(1,1-dioxothiolan-3-yl)-2-(1,3-thiazol-5-yl)ethanone
CID 112642454
2-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
CID 113289654
1-(1,1-dioxothiolan-3-yl)-2-quinolin-2-ylethanone
CID 64906632
N-[4-(hydroxymethyl)phenyl]-1,1-dioxothiolane-3-carboxamide
CID 64793559

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-(4-iodophenyl)ethanone?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-(4-iodophenyl)ethanone (CID 115336298) is 1-(1,1-dioxothiolan-3-yl)-2-(4-iodophenyl)ethanone.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-(4-iodophenyl)ethanone?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-(4-iodophenyl)ethanone is O=C(Cc1ccc(I)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-(4-iodophenyl)ethanone?
The InChIKey is QDYDQTPZCOTBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO3S/c13-11-3-1-9(2-4-11)7-12(14)10-5-6-17(15,16)8-10/h1-4,10H,5-8H2.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-(4-iodophenyl)ethanone?
1-(1,1-dioxothiolan-3-yl)-2-(4-iodophenyl)ethanone has a molecular weight of 364.20 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-2-(4-iodophenyl)ethanone is sourced from PubChem (CID 115336298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).