2-[2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]-4-fluorobenzonitrile

C17H18FNO3S — CID 171940115

IUPAC2-[2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CC(=O)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C17H18FNO3S/c18-14-5-4-11(10-19)12(6-14)9-17(20)13-7-15-2-1-3-16(8-13)23(15,21)22/h4-6,13,15-16H,1-3,7-9H2
InChIKeyKFRGRKADDCIFIK-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.55
Rot. Bonds3

About 2-[2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]-4-fluorobenzonitrile

2-[2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]-4-fluorobenzonitrile (PubChem CID 171940115) has the molecular formula C17H18FNO3S and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]-4-fluorobenzonitrile
PubChem CID171940115
Molecular FormulaC17H18FNO3S
Molecular Weight335.40 g/mol
Exact Mass335.10
IUPAC Name2-[2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CC(=O)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C17H18FNO3S/c18-14-5-4-11(10-19)12(6-14)9-17(20)13-7-15-2-1-3-16(8-13)23(15,21)22/h4-6,13,15-16H,1-3,7-9H2
InChIKeyKFRGRKADDCIFIK-UHFFFAOYSA-N
XLogP2.55
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]-4-fluorobenzonitrile with MolForge

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Related Compounds

2-(2,4-difluorophenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171947612
2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)-5-fluorobenzonitrile
CID 171946626
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone
CID 171941403
3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)-2-fluorobenzonitrile
CID 171946776
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one
CID 171948228
2-(2,6-difluorophenyl)-1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethanone
CID 171947627
2-(3,5-dimethoxyphenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171949327
1-[(2-cyano-5-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 64770279
2-[[cyclohexyl(methyl)amino]methyl]-4-fluorobenzonitrile
CID 103760538
1-[(2-cyano-5-fluorophenyl)methyl]azetidine-3-carboxylic acid
CID 64763542
4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-4-oxobutanenitrile
CID 171938178
1-[(2-cyano-5-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745130

Frequently Asked Questions

What is the IUPAC name of 2-[2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]-4-fluorobenzonitrile (CID 171940115) is 2-[2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]-4-fluorobenzonitrile is N#Cc1ccc(F)cc1CC(=O)C1CC2CCCC(C1)S2(=O)=O.
What is the InChIKey of 2-[2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]-4-fluorobenzonitrile?
The InChIKey is KFRGRKADDCIFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO3S/c18-14-5-4-11(10-19)12(6-14)9-17(20)13-7-15-2-1-3-16(8-13)23(15,21)22/h4-6,13,15-16H,1-3,7-9H2.
What are the key properties of 2-[2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]-4-fluorobenzonitrile?
2-[2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]-4-fluorobenzonitrile has a molecular weight of 335.40 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 171940115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).