3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)butan-2-one

C12H14O4S — CID 115479410

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)butan-2-one
SMILESCC(=O)C(C)S(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H14O4S/c1-8(13)9(2)17(14)10-3-4-11-12(7-10)16-6-5-15-11/h3-4,7,9H,5-6H2,1-2H3
InChIKeyRYVOIVWZOAJCFB-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.54
Rot. Bonds3

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)butan-2-one

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)butan-2-one (PubChem CID 115479410) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)butan-2-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)butan-2-one
PubChem CID115479410
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)butan-2-one
SMILESCC(=O)C(C)S(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H14O4S/c1-8(13)9(2)17(14)10-3-4-11-12(7-10)16-6-5-15-11/h3-4,7,9H,5-6H2,1-2H3
InChIKeyRYVOIVWZOAJCFB-UHFFFAOYSA-N
XLogP1.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-2-one
CID 115480448
methyl 2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)acetate
CID 115478735
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)propan-2-one
CID 115480444
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-ethylpentan-2-amine
CID 115479146
2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinic acid
CID 20583457
2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinate
CID 20583456
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)pentan-2-amine
CID 113318461
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-1-amine
CID 113318647
1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethanone
CID 115479414
N-[(2S)-1-aminopropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride
CID 120506960
(2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanoylamino]-3-methylbutanoic acid
CID 119360485
acetic acid;2,3-dihydro-1,4-benzodioxin-6-ol
CID 71404632

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)butan-2-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)butan-2-one (CID 115479410) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)butan-2-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)butan-2-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)butan-2-one is CC(=O)C(C)S(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)butan-2-one?
The InChIKey is RYVOIVWZOAJCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-8(13)9(2)17(14)10-3-4-11-12(7-10)16-6-5-15-11/h3-4,7,9H,5-6H2,1-2H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)butan-2-one?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)butan-2-one has a molecular weight of 254.31 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)butan-2-one is sourced from PubChem (CID 115479410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).