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

C9H16O5S — CID 65351272

IUPAC1-(1,4-dioxan-2-yl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)C1COCCO1
InChIInChI=1S/C9H16O5S/c1-15(11,12)6-2-3-8(10)9-7-13-4-5-14-9/h9H,2-7H2,1H3
InChIKeyPPZURUJXNVQHHU-UHFFFAOYSA-N
MW236.29 g/mol
LogP-0.20
Rot. Bonds5

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

1-(1,4-dioxan-2-yl)-4-methylsulfonylbutan-1-one (PubChem CID 65351272) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)-4-methylsulfonylbutan-1-one
PubChem CID65351272
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Name1-(1,4-dioxan-2-yl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)C1COCCO1
InChIInChI=1S/C9H16O5S/c1-15(11,12)6-2-3-8(10)9-7-13-4-5-14-9/h9H,2-7H2,1H3
InChIKeyPPZURUJXNVQHHU-UHFFFAOYSA-N
XLogP-0.20
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-0.20
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-methylsulfonylbutan-1-one?
The IUPAC name of 1-(1,4-dioxan-2-yl)-4-methylsulfonylbutan-1-one (CID 65351272) is 1-(1,4-dioxan-2-yl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-(1,4-dioxan-2-yl)-4-methylsulfonylbutan-1-one is CS(=O)(=O)CCCC(=O)C1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-yl)-4-methylsulfonylbutan-1-one?
The InChIKey is PPZURUJXNVQHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-15(11,12)6-2-3-8(10)9-7-13-4-5-14-9/h9H,2-7H2,1H3.
What are the key properties of 1-(1,4-dioxan-2-yl)-4-methylsulfonylbutan-1-one?
1-(1,4-dioxan-2-yl)-4-methylsulfonylbutan-1-one has a molecular weight of 236.29 g/mol, XLogP of -0.20, 5 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-methylsulfonylbutan-1-one is sourced from PubChem (CID 65351272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).