3,3-diethoxy-1-(9-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one

C15H26O3S — CID 171945302

IUPAC3,3-diethoxy-1-(9-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one
SMILESCCOC(CC(=O)C1CC2CCCC(C1)S2)OCC
InChIInChI=1S/C15H26O3S/c1-3-17-15(18-4-2)10-14(16)11-8-12-6-5-7-13(9-11)19-12/h11-13,15H,3-10H2,1-2H3
InChIKeyDYCCJWZFCKFIGL-UHFFFAOYSA-N
MW286.44 g/mol
LogP3.41
Rot. Bonds7

About 3,3-diethoxy-1-(9-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one

3,3-diethoxy-1-(9-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one (PubChem CID 171945302) has the molecular formula C15H26O3S and a molecular weight of 286.44 g/mol. Its IUPAC name is 3,3-diethoxy-1-(9-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one.

Molecular Properties

Compound Name3,3-diethoxy-1-(9-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one
PubChem CID171945302
Molecular FormulaC15H26O3S
Molecular Weight286.44 g/mol
Exact Mass286.16
IUPAC Name3,3-diethoxy-1-(9-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one
SMILESCCOC(CC(=O)C1CC2CCCC(C1)S2)OCC
InChIInChI=1S/C15H26O3S/c1-3-17-15(18-4-2)10-14(16)11-8-12-6-5-7-13(9-11)19-12/h11-13,15H,3-10H2,1-2H3
InChIKeyDYCCJWZFCKFIGL-UHFFFAOYSA-N
XLogP3.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)butan-1-one
CID 171938296
3-ethoxy-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 171938455
(4-ethoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171946948
1-(9-thiabicyclo[3.3.1]nonan-3-yl)pent-4-yn-1-one
CID 171938391
3,3-diethoxypropanoyl chloride
CID 86719470
1-(1-adamantyl)-3,3-diethoxypropan-1-one
CID 115480615
2-(4-tert-butylphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171949725
2-pyridin-4-yl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171945203
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3,3-diethoxypropan-1-one
CID 171945307
3-(1,3-dioxan-2-yl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 171944269
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one
CID 171938298
(3-propoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171940735

Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxy-1-(9-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one?
The IUPAC name of 3,3-diethoxy-1-(9-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one (CID 171945302) is 3,3-diethoxy-1-(9-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one.
What is the SMILES notation for 3,3-diethoxy-1-(9-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one?
The canonical SMILES for 3,3-diethoxy-1-(9-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one is CCOC(CC(=O)C1CC2CCCC(C1)S2)OCC.
What is the InChIKey of 3,3-diethoxy-1-(9-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one?
The InChIKey is DYCCJWZFCKFIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3S/c1-3-17-15(18-4-2)10-14(16)11-8-12-6-5-7-13(9-11)19-12/h11-13,15H,3-10H2,1-2H3.
What are the key properties of 3,3-diethoxy-1-(9-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one?
3,3-diethoxy-1-(9-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one has a molecular weight of 286.44 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxy-1-(9-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one is sourced from PubChem (CID 171945302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).