1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-trimethylsilylbut-3-yn-1-one

C14H22O3SSi — CID 171950116

IUPAC1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-trimethylsilylbut-3-yn-1-one
SMILESC[Si](C)(C)C#CCC(=O)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C14H22O3SSi/c1-19(2,3)8-4-5-14(15)11-9-12-6-7-13(10-11)18(12,16)17/h11-13H,5-7,9-10H2,1-3H3
InChIKeyACJBHUDFXWKIRM-UHFFFAOYSA-N
MW298.48 g/mol
LogP2.18
Rot. Bonds2

About 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-trimethylsilylbut-3-yn-1-one

1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-trimethylsilylbut-3-yn-1-one (PubChem CID 171950116) has the molecular formula C14H22O3SSi and a molecular weight of 298.48 g/mol. Its IUPAC name is 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-trimethylsilylbut-3-yn-1-one.

Molecular Properties

Compound Name1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-trimethylsilylbut-3-yn-1-one
PubChem CID171950116
Molecular FormulaC14H22O3SSi
Molecular Weight298.48 g/mol
Exact Mass298.11
IUPAC Name1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-trimethylsilylbut-3-yn-1-one
SMILESC[Si](C)(C)C#CCC(=O)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C14H22O3SSi/c1-19(2,3)8-4-5-14(15)11-9-12-6-7-13(10-11)18(12,16)17/h11-13H,5-7,9-10H2,1-3H3
InChIKeyACJBHUDFXWKIRM-UHFFFAOYSA-N
XLogP2.18
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.48
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-trimethylsilylbut-3-yn-1-one
CID 171950108
1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-trimethylsilylprop-2-en-1-one
CID 171938047
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)-6-fluorohexan-1-one
CID 171938022
1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)ethanone
CID 171941294
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)hexadecan-1-one
CID 171939342
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-methoxypropan-1-one
CID 171938203
5-trimethylsilylpent-4-yn-2-one
CID 12685334
2-(3,5-dimethoxyphenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171949327
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-fluorohexan-1-one
CID 171938031
2-(2,6-difluorophenyl)-1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethanone
CID 171947627

Frequently Asked Questions

What is the IUPAC name of 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-trimethylsilylbut-3-yn-1-one?
The IUPAC name of 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-trimethylsilylbut-3-yn-1-one (CID 171950116) is 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-trimethylsilylbut-3-yn-1-one.
What is the SMILES notation for 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-trimethylsilylbut-3-yn-1-one?
The canonical SMILES for 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-trimethylsilylbut-3-yn-1-one is C[Si](C)(C)C#CCC(=O)C1CC2CCC(C1)S2(=O)=O.
What is the InChIKey of 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-trimethylsilylbut-3-yn-1-one?
The InChIKey is ACJBHUDFXWKIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3SSi/c1-19(2,3)8-4-5-14(15)11-9-12-6-7-13(10-11)18(12,16)17/h11-13H,5-7,9-10H2,1-3H3.
What are the key properties of 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-trimethylsilylbut-3-yn-1-one?
1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-trimethylsilylbut-3-yn-1-one has a molecular weight of 298.48 g/mol, XLogP of 2.18, 2 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)-4-trimethylsilylbut-3-yn-1-one is sourced from PubChem (CID 171950116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).