1-(1,4-dioxan-2-yl)-3-methylsulfonylpropan-1-one

C8H14O5S — CID 65350575

IUPAC1-(1,4-dioxan-2-yl)-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)C1COCCO1
InChIInChI=1S/C8H14O5S/c1-14(10,11)5-2-7(9)8-6-12-3-4-13-8/h8H,2-6H2,1H3
InChIKeyCKXADFRBEWTFCU-UHFFFAOYSA-N
MW222.26 g/mol
LogP-0.59
Rot. Bonds4

About 1-(1,4-dioxan-2-yl)-3-methylsulfonylpropan-1-one

1-(1,4-dioxan-2-yl)-3-methylsulfonylpropan-1-one (PubChem CID 65350575) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)-3-methylsulfonylpropan-1-one
PubChem CID65350575
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name1-(1,4-dioxan-2-yl)-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)C1COCCO1
InChIInChI=1S/C8H14O5S/c1-14(10,11)5-2-7(9)8-6-12-3-4-13-8/h8H,2-6H2,1H3
InChIKeyCKXADFRBEWTFCU-UHFFFAOYSA-N
XLogP-0.59
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Methylsulfonyloxan-4-one
CID 68608984
1-(1,4-Dioxan-2-yl)-3-methylsulfanylpropan-1-one
CID 64163598
1-(1,4-Dioxan-2-yl)-4-ethylsulfonylbutan-1-one
CID 65350624
1-(1,4-Dioxan-2-yl)-4-methylsulfonylbutan-1-one
CID 65351272
3-Methylsulfonyl-1-(1,4-oxathian-2-yl)propan-1-one
CID 79966499
1-(2-Methoxyethoxy)-5-methylsulfonylpentan-2-one
CID 108052049
(3S)-3-ethoxy-1,1-dioxothian-4-one
CID 125514678
(3R)-3-ethoxy-1,1-dioxothian-4-one
CID 125514679
(3S)-1,1-dioxo-3-propan-2-yloxythian-4-one
CID 125515028
(3R)-1,1-dioxo-3-propan-2-yloxythian-4-one
CID 125515029
3-Ethoxy-1lambda6-thiane-1,1,4-trione
CID 131480085
3-(Propan-2-yloxy)-1lambda6-thiane-1,1,4-trione
CID 131480090

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-yl)-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-(1,4-dioxan-2-yl)-3-methylsulfonylpropan-1-one (CID 65350575) is 1-(1,4-dioxan-2-yl)-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(1,4-dioxan-2-yl)-3-methylsulfonylpropan-1-one is CS(=O)(=O)CCC(=O)C1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-yl)-3-methylsulfonylpropan-1-one?
The InChIKey is CKXADFRBEWTFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c1-14(10,11)5-2-7(9)8-6-12-3-4-13-8/h8H,2-6H2,1H3.
What are the key properties of 1-(1,4-dioxan-2-yl)-3-methylsulfonylpropan-1-one?
1-(1,4-dioxan-2-yl)-3-methylsulfonylpropan-1-one has a molecular weight of 222.26 g/mol, XLogP of -0.59, 4 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)-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 65350575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).