3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-2-one

C13H16O4S — CID 115480448

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-2-one
SMILESCC(=O)C(C)S(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H16O4S/c1-9(14)10(2)18(15)11-4-5-12-13(8-11)17-7-3-6-16-12/h4-5,8,10H,3,6-7H2,1-2H3
InChIKeyBKHPVBQLNHGRDV-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.93
Rot. Bonds3

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-2-one

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-2-one (PubChem CID 115480448) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-2-one.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-2-one
PubChem CID115480448
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-2-one
SMILESCC(=O)C(C)S(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H16O4S/c1-9(14)10(2)18(15)11-4-5-12-13(8-11)17-7-3-6-16-12/h4-5,8,10H,3,6-7H2,1-2H3
InChIKeyBKHPVBQLNHGRDV-UHFFFAOYSA-N
XLogP1.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)butan-2-one
CID 115479410
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)propan-2-one
CID 115480444
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-1-amine
CID 113318647
3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinyl chloride
CID 130948581
methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)prop-2-enoate
CID 106436113
1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethanone
CID 113318636
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)-N-ethyl-3-methylbutan-2-amine
CID 115480290
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutane-1,2-dione
CID 82131097
butyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetate
CID 115479990
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-ethylpentan-2-amine
CID 115479146
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoate
CID 62394868

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-2-one?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-2-one (CID 115480448) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-2-one.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-2-one?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-2-one is CC(=O)C(C)S(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-2-one?
The InChIKey is BKHPVBQLNHGRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-9(14)10(2)18(15)11-4-5-12-13(8-11)17-7-3-6-16-12/h4-5,8,10H,3,6-7H2,1-2H3.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-2-one?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-2-one has a molecular weight of 268.33 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-2-one is sourced from PubChem (CID 115480448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).