3-methoxy-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one

C12H20O3S — CID 171938202

IUPAC3-methoxy-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one
SMILESCOCCC(=O)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C12H20O3S/c1-15-6-5-12(13)9-7-10-3-2-4-11(8-9)16(10)14/h9-11H,2-8H2,1H3
InChIKeyYPVAKNYDNDKQDZ-UHFFFAOYSA-N
MW244.36 g/mol
LogP1.67
Rot. Bonds4

About 3-methoxy-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one

3-methoxy-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one (PubChem CID 171938202) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is 3-methoxy-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one.

Molecular Properties

Compound Name3-methoxy-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one
PubChem CID171938202
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Name3-methoxy-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one
SMILESCOCCC(=O)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C12H20O3S/c1-15-6-5-12(13)9-7-10-3-2-4-11(8-9)16(10)14/h9-11H,2-8H2,1H3
InChIKeyYPVAKNYDNDKQDZ-UHFFFAOYSA-N
XLogP1.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)octan-1-one
CID 171950099
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-methoxypropan-1-one
CID 171938203
5-oxo-5-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentanenitrile
CID 171938440
4-methyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pent-3-en-1-one
CID 171938636
1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)non-8-en-1-one
CID 171945402
methyl 8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate
CID 171936315
5-methoxy-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-1-one
CID 171937828
3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171955833
1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)dodec-11-en-1-one
CID 171948467
3-(3-methoxypropyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171952719
cyclopropyl-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171939007
2-(4-fluoro-2-methylphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171948128

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one?
The IUPAC name of 3-methoxy-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one (CID 171938202) is 3-methoxy-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one.
What is the SMILES notation for 3-methoxy-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one?
The canonical SMILES for 3-methoxy-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one is COCCC(=O)C1CC2CCCC(C1)S2=O.
What is the InChIKey of 3-methoxy-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one?
The InChIKey is YPVAKNYDNDKQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S/c1-15-6-5-12(13)9-7-10-3-2-4-11(8-9)16(10)14/h9-11H,2-8H2,1H3.
What are the key properties of 3-methoxy-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one?
3-methoxy-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one has a molecular weight of 244.36 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one is sourced from PubChem (CID 171938202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).