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

C13H14O3S2 — CID 11000511

IUPAC1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)propan-1-one
SMILESCCC(=O)C1=C(Sc2ccccc2)CS(=O)(=O)C1
InChIInChI=1S/C13H14O3S2/c1-2-12(14)11-8-18(15,16)9-13(11)17-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyZSBCWVVDBYUDHN-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.44
Rot. Bonds4

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

1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)propan-1-one (PubChem CID 11000511) has the molecular formula C13H14O3S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)propan-1-one
PubChem CID11000511
Molecular FormulaC13H14O3S2
Molecular Weight282.39 g/mol
Exact Mass282.04
IUPAC Name1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)propan-1-one
SMILESCCC(=O)C1=C(Sc2ccccc2)CS(=O)(=O)C1
InChIInChI=1S/C13H14O3S2/c1-2-12(14)11-8-18(15,16)9-13(11)17-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyZSBCWVVDBYUDHN-UHFFFAOYSA-N
XLogP2.44
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 79327
1-(Phenylsulfonyl)pinacolone
CID 4592745
1-(Phenylsulfonyl)butan-2-one
CID 11031155
3-acetyl-4-[(4-methylphenyl)sulfonyl]-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 1485939
2-(Phenylsulfonyl)cyclohexanone
CID 357759
Phenylsulfonylacetone
CID 735827
5-Benzenesulfonylpentan-2-one
CID 345621
1-(Benzenesulfonyl)-1-fluoropropan-2-one
CID 15685354
4-Tosylbutan-2-one
CID 684064
Benzene, [(3-methyl-2-butenyl)sulfonyl]-
CID 684094
1-((4-Fluorophenyl)sulfonyl)propan-2-one
CID 13794941
(2-Methyl-prop-2-ene-1-sulfonyl)-benzene
CID 684095

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)propan-1-one?
The IUPAC name of 1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)propan-1-one (CID 11000511) is 1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)propan-1-one.
What is the SMILES notation for 1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)propan-1-one?
The canonical SMILES for 1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)propan-1-one is CCC(=O)C1=C(Sc2ccccc2)CS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)propan-1-one?
The InChIKey is ZSBCWVVDBYUDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S2/c1-2-12(14)11-8-18(15,16)9-13(11)17-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3.
What are the key properties of 1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)propan-1-one?
1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)propan-1-one has a molecular weight of 282.39 g/mol, XLogP of 2.44, 4 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)propan-1-one is sourced from PubChem (CID 11000511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).