1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)ethanone

C12H12O3S2 — CID 10934465

IUPAC1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)ethanone
SMILESCC(=O)C1=C(Sc2ccccc2)CS(=O)(=O)C1
InChIInChI=1S/C12H12O3S2/c1-9(13)11-7-17(14,15)8-12(11)16-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyVHZUNCLADRZFSQ-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.05
Rot. Bonds3

About 1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)ethanone

1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)ethanone (PubChem CID 10934465) has the molecular formula C12H12O3S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)ethanone.

Molecular Properties

Compound Name1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)ethanone
PubChem CID10934465
Molecular FormulaC12H12O3S2
Molecular Weight268.36 g/mol
Exact Mass268.02
IUPAC Name1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)ethanone
SMILESCC(=O)C1=C(Sc2ccccc2)CS(=O)(=O)C1
InChIInChI=1S/C12H12O3S2/c1-9(13)11-7-17(14,15)8-12(11)16-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyVHZUNCLADRZFSQ-UHFFFAOYSA-N
XLogP2.05
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 79327
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3-acetyl-4-[(4-methylphenyl)sulfonyl]-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione
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2-(Phenylsulfonyl)cyclohexanone
CID 357759
Phenylsulfonylacetone
CID 735827
5-Benzenesulfonylpentan-2-one
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4-Tosylbutan-2-one
CID 684064
Benzene, [(3-methyl-2-butenyl)sulfonyl]-
CID 684094
1-((4-Fluorophenyl)sulfonyl)propan-2-one
CID 13794941
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CID 684095

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)ethanone?
The IUPAC name of 1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)ethanone (CID 10934465) is 1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)ethanone.
What is the SMILES notation for 1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)ethanone?
The canonical SMILES for 1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)ethanone is CC(=O)C1=C(Sc2ccccc2)CS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)ethanone?
The InChIKey is VHZUNCLADRZFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S2/c1-9(13)11-7-17(14,15)8-12(11)16-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3.
What are the key properties of 1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)ethanone?
1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)ethanone has a molecular weight of 268.36 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)ethanone is sourced from PubChem (CID 10934465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).