1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylsulfonylbutan-1-one

C13H16O5S — CID 105084270

IUPAC1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)c1cccc2c1OCCO2
InChIInChI=1S/C13H16O5S/c1-19(15,16)9-3-5-11(14)10-4-2-6-12-13(10)18-8-7-17-12/h2,4,6H,3,5,7-9H2,1H3
InChIKeyNNYBAMGLWNVQMR-UHFFFAOYSA-N
MW284.33 g/mol
LogP1.47
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylsulfonylbutan-1-one

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylsulfonylbutan-1-one (PubChem CID 105084270) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylsulfonylbutan-1-one
PubChem CID105084270
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)c1cccc2c1OCCO2
InChIInChI=1S/C13H16O5S/c1-19(15,16)9-3-5-11(14)10-4-2-6-12-13(10)18-8-7-17-12/h2,4,6H,3,5,7-9H2,1H3
InChIKeyNNYBAMGLWNVQMR-UHFFFAOYSA-N
XLogP1.47
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione
CID 90363736
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione
CID 90363742
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-methylphenyl)butane-1,4-dione
CID 90363738
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-thiophen-2-ylethanone
CID 61056888
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103023819
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione
CID 90363740
2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
CID 61078419
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-methyl-3-methylsulfonylpropan-1-amine
CID 114984068
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylprop-2-en-1-one
CID 105113038
N-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]-4-ethylsulfonylbenzamide
CID 86796510
2-(3,5-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
CID 105412185
N-butyl-N-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 52773193

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylsulfonylbutan-1-one (CID 105084270) is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylsulfonylbutan-1-one is CS(=O)(=O)CCCC(=O)c1cccc2c1OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylsulfonylbutan-1-one?
The InChIKey is NNYBAMGLWNVQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S/c1-19(15,16)9-3-5-11(14)10-4-2-6-12-13(10)18-8-7-17-12/h2,4,6H,3,5,7-9H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylsulfonylbutan-1-one?
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylsulfonylbutan-1-one has a molecular weight of 284.33 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 105084270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).