1-(1,4-dioxan-2-yl)-1-(4-methylphenyl)sulfinylbutan-2-one

C15H20O4S — CID 67729190

IUPAC1-(1,4-dioxan-2-yl)-1-(4-methylphenyl)sulfinylbutan-2-one
SMILESCCC(=O)C(C1COCCO1)S(=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O4S/c1-3-13(16)15(14-10-18-8-9-19-14)20(17)12-6-4-11(2)5-7-12/h4-7,14-15H,3,8-10H2,1-2H3
InChIKeyWUMQBTYFBUWYRF-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.87
Rot. Bonds5

About 1-(1,4-dioxan-2-yl)-1-(4-methylphenyl)sulfinylbutan-2-one

1-(1,4-dioxan-2-yl)-1-(4-methylphenyl)sulfinylbutan-2-one (PubChem CID 67729190) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)-1-(4-methylphenyl)sulfinylbutan-2-one.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)-1-(4-methylphenyl)sulfinylbutan-2-one
PubChem CID67729190
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name1-(1,4-dioxan-2-yl)-1-(4-methylphenyl)sulfinylbutan-2-one
SMILESCCC(=O)C(C1COCCO1)S(=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O4S/c1-3-13(16)15(14-10-18-8-9-19-14)20(17)12-6-4-11(2)5-7-12/h4-7,14-15H,3,8-10H2,1-2H3
InChIKeyWUMQBTYFBUWYRF-UHFFFAOYSA-N
XLogP1.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-yl)-1-(4-methylphenyl)sulfinylbutan-2-one?
The IUPAC name of 1-(1,4-dioxan-2-yl)-1-(4-methylphenyl)sulfinylbutan-2-one (CID 67729190) is 1-(1,4-dioxan-2-yl)-1-(4-methylphenyl)sulfinylbutan-2-one.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)-1-(4-methylphenyl)sulfinylbutan-2-one?
The canonical SMILES for 1-(1,4-dioxan-2-yl)-1-(4-methylphenyl)sulfinylbutan-2-one is CCC(=O)C(C1COCCO1)S(=O)c1ccc(C)cc1.
What is the InChIKey of 1-(1,4-dioxan-2-yl)-1-(4-methylphenyl)sulfinylbutan-2-one?
The InChIKey is WUMQBTYFBUWYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-3-13(16)15(14-10-18-8-9-19-14)20(17)12-6-4-11(2)5-7-12/h4-7,14-15H,3,8-10H2,1-2H3.
What are the key properties of 1-(1,4-dioxan-2-yl)-1-(4-methylphenyl)sulfinylbutan-2-one?
1-(1,4-dioxan-2-yl)-1-(4-methylphenyl)sulfinylbutan-2-one has a molecular weight of 296.39 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-yl)-1-(4-methylphenyl)sulfinylbutan-2-one is sourced from PubChem (CID 67729190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).