1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)ethanone

C18H24O3S — CID 171941294

IUPAC1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)ethanone
SMILESCC(C)c1ccc(CC(=O)C2CC3CCC(C2)S3(=O)=O)cc1
InChIInChI=1S/C18H24O3S/c1-12(2)14-5-3-13(4-6-14)9-18(19)15-10-16-7-8-17(11-15)22(16,20)21/h3-6,12,15-17H,7-11H2,1-2H3
InChIKeyLYZAPENSHYXUBE-UHFFFAOYSA-N
MW320.45 g/mol
LogP3.28
Rot. Bonds4

About 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)ethanone

1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)ethanone (PubChem CID 171941294) has the molecular formula C18H24O3S and a molecular weight of 320.45 g/mol. Its IUPAC name is 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)ethanone.

Molecular Properties

Compound Name1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)ethanone
PubChem CID171941294
Molecular FormulaC18H24O3S
Molecular Weight320.45 g/mol
Exact Mass320.14
IUPAC Name1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)ethanone
SMILESCC(C)c1ccc(CC(=O)C2CC3CCC(C2)S3(=O)=O)cc1
InChIInChI=1S/C18H24O3S/c1-12(2)14-5-3-13(4-6-14)9-18(19)15-10-16-7-8-17(11-15)22(16,20)21/h3-6,12,15-17H,7-11H2,1-2H3
InChIKeyLYZAPENSHYXUBE-UHFFFAOYSA-N
XLogP3.28
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)ethanone with MolForge

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Related Compounds

(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-propan-2-ylphenyl)methanone
CID 171947850
1-(3-ethylcyclopentyl)-2-(4-propan-2-ylphenyl)ethanone
CID 65409288
1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 171942829
1-piperidin-2-yl-2-(4-propan-2-ylphenyl)ethanone
CID 116547889
1-(2-aminocyclohexyl)-2-(4-propan-2-ylphenyl)ethanone
CID 116579990
2-(2,6-difluorophenyl)-1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethanone
CID 171947627
2-(3,5-dimethoxyphenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171949327
1-(2-methyloxolan-3-yl)-2-(4-propan-2-ylphenyl)ethanone
CID 114968400
2-(4-aminophenyl)-1-cyclopropylethanone
CID 116549622
2-(4-aminophenyl)-1-cyclohexylethanone
CID 116549419
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one
CID 171938298
1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 171949918

Frequently Asked Questions

What is the IUPAC name of 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)ethanone?
The IUPAC name of 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)ethanone (CID 171941294) is 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)ethanone.
What is the SMILES notation for 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)ethanone?
The canonical SMILES for 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)ethanone is CC(C)c1ccc(CC(=O)C2CC3CCC(C2)S3(=O)=O)cc1.
What is the InChIKey of 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)ethanone?
The InChIKey is LYZAPENSHYXUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3S/c1-12(2)14-5-3-13(4-6-14)9-18(19)15-10-16-7-8-17(11-15)22(16,20)21/h3-6,12,15-17H,7-11H2,1-2H3.
What are the key properties of 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)ethanone?
1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)ethanone has a molecular weight of 320.45 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)ethanone is sourced from PubChem (CID 171941294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).