4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-4-oxobutanenitrile

C12H17NO3S — CID 171938178

IUPAC4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-4-oxobutanenitrile
SMILESN#CCCC(=O)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C12H17NO3S/c13-6-2-5-12(14)9-7-10-3-1-4-11(8-9)17(10,15)16/h9-11H,1-5,7-8H2
InChIKeyKSTZEIYFQLAIFT-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.61
Rot. Bonds3

About 4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-4-oxobutanenitrile

4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-4-oxobutanenitrile (PubChem CID 171938178) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-4-oxobutanenitrile.

Molecular Properties

Compound Name4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-4-oxobutanenitrile
PubChem CID171938178
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-4-oxobutanenitrile
SMILESN#CCCC(=O)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C12H17NO3S/c13-6-2-5-12(14)9-7-10-3-1-4-11(8-9)17(10,15)16/h9-11H,1-5,7-8H2
InChIKeyKSTZEIYFQLAIFT-UHFFFAOYSA-N
XLogP1.61
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-cycloheptyl-4-oxobutanenitrile
CID 12585766
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-fluorohexan-1-one
CID 171938031
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
4-oxo-4-(8-thiabicyclo[3.2.1]octan-3-yl)butanenitrile
CID 171938167
5-oxo-5-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentanenitrile
CID 171938440
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-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one
CID 171948228
2-[2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]-4-fluorobenzonitrile
CID 171940115
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-phenylmethoxypropan-1-one
CID 171940638
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone
CID 171941403

Frequently Asked Questions

What is the IUPAC name of 4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-4-oxobutanenitrile?
The IUPAC name of 4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-4-oxobutanenitrile (CID 171938178) is 4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-4-oxobutanenitrile.
What is the SMILES notation for 4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-4-oxobutanenitrile?
The canonical SMILES for 4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-4-oxobutanenitrile is N#CCCC(=O)C1CC2CCCC(C1)S2(=O)=O.
What is the InChIKey of 4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-4-oxobutanenitrile?
The InChIKey is KSTZEIYFQLAIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c13-6-2-5-12(14)9-7-10-3-1-4-11(8-9)17(10,15)16/h9-11H,1-5,7-8H2.
What are the key properties of 4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-4-oxobutanenitrile?
4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-4-oxobutanenitrile has a molecular weight of 255.34 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-4-oxobutanenitrile is sourced from PubChem (CID 171938178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).