1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one

C13H22O3S — CID 171938298

IUPAC1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C13H22O3S/c1-9(2)6-13(14)10-7-11-4-3-5-12(8-10)17(11,15)16/h9-12H,3-8H2,1-2H3
InChIKeyHVKQBKMZYMJCMS-UHFFFAOYSA-N
MW258.38 g/mol
LogP2.35
Rot. Bonds3

About 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one

1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one (PubChem CID 171938298) has the molecular formula C13H22O3S and a molecular weight of 258.38 g/mol. Its IUPAC name is 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one
PubChem CID171938298
Molecular FormulaC13H22O3S
Molecular Weight258.38 g/mol
Exact Mass258.13
IUPAC Name1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C13H22O3S/c1-9(2)6-13(14)10-7-11-4-3-5-12(8-10)17(11,15)16/h9-12H,3-8H2,1-2H3
InChIKeyHVKQBKMZYMJCMS-UHFFFAOYSA-N
XLogP2.35
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)butan-1-one
CID 171938296
1-cyclohexyl-3-methylbutan-1-one
CID 4144247
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hexadecan-1-one
CID 171939342
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-methoxypropan-1-one
CID 171938203
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-fluorohexan-1-one
CID 171938031
4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-4-oxobutanenitrile
CID 171938178
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone
CID 171941403
1-(4,4-difluorocyclohexyl)-3-methylbutan-1-one
CID 105077543
3-methyl-1-(thian-4-yl)butan-1-one
CID 82405633
3-methyl-1-(oxan-4-yl)butan-1-one
CID 63935044
4-(3-methylbutanoyl)-N-propan-2-ylcyclohexane-1-carboxamide
CID 58038974
2-(3,5-dimethoxyphenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171949327

Frequently Asked Questions

What is the IUPAC name of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one?
The IUPAC name of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one (CID 171938298) is 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one is CC(C)CC(=O)C1CC2CCCC(C1)S2(=O)=O.
What is the InChIKey of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one?
The InChIKey is HVKQBKMZYMJCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3S/c1-9(2)6-13(14)10-7-11-4-3-5-12(8-10)17(11,15)16/h9-12H,3-8H2,1-2H3.
What are the key properties of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one?
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one has a molecular weight of 258.38 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one is sourced from PubChem (CID 171938298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).