1-(1,4-dioxan-2-yl)-4-ethylsulfonylbutan-1-one

C10H18O5S — CID 65350624

IUPAC1-(1,4-dioxan-2-yl)-4-ethylsulfonylbutan-1-one
SMILESCCS(=O)(=O)CCCC(=O)C1COCCO1
InChIInChI=1S/C10H18O5S/c1-2-16(12,13)7-3-4-9(11)10-8-14-5-6-15-10/h10H,2-8H2,1H3
InChIKeyXWJZFBWYLUQWLC-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.19
Rot. Bonds6

About 1-(1,4-dioxan-2-yl)-4-ethylsulfonylbutan-1-one

1-(1,4-dioxan-2-yl)-4-ethylsulfonylbutan-1-one (PubChem CID 65350624) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)-4-ethylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)-4-ethylsulfonylbutan-1-one
PubChem CID65350624
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Name1-(1,4-dioxan-2-yl)-4-ethylsulfonylbutan-1-one
SMILESCCS(=O)(=O)CCCC(=O)C1COCCO1
InChIInChI=1S/C10H18O5S/c1-2-16(12,13)7-3-4-9(11)10-8-14-5-6-15-10/h10H,2-8H2,1H3
InChIKeyXWJZFBWYLUQWLC-UHFFFAOYSA-N
XLogP0.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-yl)-4-ethylsulfonylbutan-1-one?
The IUPAC name of 1-(1,4-dioxan-2-yl)-4-ethylsulfonylbutan-1-one (CID 65350624) is 1-(1,4-dioxan-2-yl)-4-ethylsulfonylbutan-1-one.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)-4-ethylsulfonylbutan-1-one?
The canonical SMILES for 1-(1,4-dioxan-2-yl)-4-ethylsulfonylbutan-1-one is CCS(=O)(=O)CCCC(=O)C1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-yl)-4-ethylsulfonylbutan-1-one?
The InChIKey is XWJZFBWYLUQWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S/c1-2-16(12,13)7-3-4-9(11)10-8-14-5-6-15-10/h10H,2-8H2,1H3.
What are the key properties of 1-(1,4-dioxan-2-yl)-4-ethylsulfonylbutan-1-one?
1-(1,4-dioxan-2-yl)-4-ethylsulfonylbutan-1-one has a molecular weight of 250.32 g/mol, XLogP of 0.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-yl)-4-ethylsulfonylbutan-1-one is sourced from PubChem (CID 65350624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).