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

C14H16O3S2 — CID 10085945

IUPAC1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)butan-1-one
SMILESCCCC(=O)C1=C(Sc2ccccc2)CS(=O)(=O)C1
InChIInChI=1S/C14H16O3S2/c1-2-6-13(15)12-9-19(16,17)10-14(12)18-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyBLSAAEHPYNFXST-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.83
Rot. Bonds5

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

1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)butan-1-one (PubChem CID 10085945) has the molecular formula C14H16O3S2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)butan-1-one.

Molecular Properties

Compound Name1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)butan-1-one
PubChem CID10085945
Molecular FormulaC14H16O3S2
Molecular Weight296.41 g/mol
Exact Mass296.05
IUPAC Name1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)butan-1-one
SMILESCCCC(=O)C1=C(Sc2ccccc2)CS(=O)(=O)C1
InChIInChI=1S/C14H16O3S2/c1-2-6-13(15)12-9-19(16,17)10-14(12)18-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyBLSAAEHPYNFXST-UHFFFAOYSA-N
XLogP2.83
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
(Z)-2-(benzenesulfonyl)-3-fluoronon-2-en-4-one
CID 10661805
1-((4-Fluorophenyl)sulfonyl)propan-2-one
CID 13794941
3-(Benzenesulfonyl)but-3-en-2-one
CID 643267
1-(Benzenesulfinyl)propan-2-one
CID 5314265

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)butan-1-one?
The IUPAC name of 1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)butan-1-one (CID 10085945) is 1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)butan-1-one.
What is the SMILES notation for 1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)butan-1-one?
The canonical SMILES for 1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)butan-1-one is CCCC(=O)C1=C(Sc2ccccc2)CS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)butan-1-one?
The InChIKey is BLSAAEHPYNFXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S2/c1-2-6-13(15)12-9-19(16,17)10-14(12)18-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3.
What are the key properties of 1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)butan-1-one?
1-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)butan-1-one has a molecular weight of 296.41 g/mol, XLogP of 2.83, 5 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)butan-1-one is sourced from PubChem (CID 10085945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).