3-methyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)butan-1-one

C13H22OS — CID 171938296

IUPAC3-methyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)butan-1-one
SMILESCC(C)CC(=O)C1CC2CCCC(C1)S2
InChIInChI=1S/C13H22OS/c1-9(2)6-13(14)10-7-11-4-3-5-12(8-10)15-11/h9-12H,3-8H2,1-2H3
InChIKeyQZOXYFIAZHSNRM-UHFFFAOYSA-N
MW226.38 g/mol
LogP3.67
Rot. Bonds3

About 3-methyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)butan-1-one

3-methyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)butan-1-one (PubChem CID 171938296) has the molecular formula C13H22OS and a molecular weight of 226.38 g/mol. Its IUPAC name is 3-methyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)butan-1-one
PubChem CID171938296
Molecular FormulaC13H22OS
Molecular Weight226.38 g/mol
Exact Mass226.14
IUPAC Name3-methyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)butan-1-one
SMILESCC(C)CC(=O)C1CC2CCCC(C1)S2
InChIInChI=1S/C13H22OS/c1-9(2)6-13(14)10-7-11-4-3-5-12(8-10)15-11/h9-12H,3-8H2,1-2H3
InChIKeyQZOXYFIAZHSNRM-UHFFFAOYSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.38
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-diethoxy-1-(9-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one
CID 171945302
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one
CID 171938298
1-cyclohexyl-3-methylbutan-1-one
CID 4144247
1-(9-thiabicyclo[3.3.1]nonan-3-yl)pent-4-yn-1-one
CID 171938391
3-methyl-1-(thian-4-yl)butan-1-one
CID 82405633
2-(4-tert-butylphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171949725
3-methyl-1-(oxan-4-yl)butan-1-one
CID 63935044
1-(4,4-difluorocyclohexyl)-3-methylbutan-1-one
CID 105077543
4-(3-methylbutanoyl)-N-propan-2-ylcyclohexane-1-carboxamide
CID 58038974
tert-butyl 3-(3-methylbutanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938293
2-pyridin-4-yl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171945203
3-(1,3-dioxan-2-yl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 171944269

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)butan-1-one?
The IUPAC name of 3-methyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)butan-1-one (CID 171938296) is 3-methyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)butan-1-one is CC(C)CC(=O)C1CC2CCCC(C1)S2.
What is the InChIKey of 3-methyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)butan-1-one?
The InChIKey is QZOXYFIAZHSNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS/c1-9(2)6-13(14)10-7-11-4-3-5-12(8-10)15-11/h9-12H,3-8H2,1-2H3.
What are the key properties of 3-methyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)butan-1-one?
3-methyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)butan-1-one has a molecular weight of 226.38 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)butan-1-one is sourced from PubChem (CID 171938296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).