3-fluoro-4-[2-oxo-2-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)ethyl]benzonitrile

C16H16FNO2S — CID 171940030

IUPAC3-fluoro-4-[2-oxo-2-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)ethyl]benzonitrile
SMILESN#Cc1ccc(CC(=O)C2CC3CCC(C2)S3=O)c(F)c1
InChIInChI=1S/C16H16FNO2S/c17-15-5-10(9-18)1-2-11(15)8-16(19)12-6-13-3-4-14(7-12)21(13)20/h1-2,5,12-14H,3-4,6-8H2
InChIKeyIAABDMSQIUJVFO-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.50
Rot. Bonds3

About 3-fluoro-4-[2-oxo-2-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)ethyl]benzonitrile

3-fluoro-4-[2-oxo-2-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)ethyl]benzonitrile (PubChem CID 171940030) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-fluoro-4-[2-oxo-2-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[2-oxo-2-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)ethyl]benzonitrile
PubChem CID171940030
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Name3-fluoro-4-[2-oxo-2-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)ethyl]benzonitrile
SMILESN#Cc1ccc(CC(=O)C2CC3CCC(C2)S3=O)c(F)c1
InChIInChI=1S/C16H16FNO2S/c17-15-5-10(9-18)1-2-11(15)8-16(19)12-6-13-3-4-14(7-12)21(13)20/h1-2,5,12-14H,3-4,6-8H2
InChIKeyIAABDMSQIUJVFO-UHFFFAOYSA-N
XLogP2.50
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-fluoro-4-[2-oxo-2-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)ethyl]benzonitrile with MolForge

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Related Compounds

1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone
CID 171941393
tert-butyl 3-[2-(4-cyano-2-fluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171940024
2-(4-fluoro-2-methylphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171948128
benzyl 7-[2-(4-cyano-2-fluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940046
4-(difluoromethoxymethyl)-3-fluorobenzonitrile
CID 163276095
N-[(4-cyano-2-fluorophenyl)methyl]-2-cyclopropylacetamide
CID 55188581
1-cyclopropyl-2-(2,4-difluorophenyl)ethanone
CID 23138773
4-(2-cyclohexyl-2-oxoethoxy)-3-fluorobenzonitrile
CID 103793502
N-[(4-cyano-2-fluorophenyl)methyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 79209191
4-[(2-acetylpiperidin-1-yl)methyl]-3-fluorobenzonitrile
CID 55259106
2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-2-yl]acetic acid
CID 61009992
1-[(4-cyano-2-fluorophenyl)methyl]-3-cyclohexylurea
CID 63359347

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-oxo-2-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)ethyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[2-oxo-2-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)ethyl]benzonitrile (CID 171940030) is 3-fluoro-4-[2-oxo-2-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)ethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[2-oxo-2-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)ethyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[2-oxo-2-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)ethyl]benzonitrile is N#Cc1ccc(CC(=O)C2CC3CCC(C2)S3=O)c(F)c1.
What is the InChIKey of 3-fluoro-4-[2-oxo-2-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)ethyl]benzonitrile?
The InChIKey is IAABDMSQIUJVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c17-15-5-10(9-18)1-2-11(15)8-16(19)12-6-13-3-4-14(7-12)21(13)20/h1-2,5,12-14H,3-4,6-8H2.
What are the key properties of 3-fluoro-4-[2-oxo-2-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)ethyl]benzonitrile?
3-fluoro-4-[2-oxo-2-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)ethyl]benzonitrile has a molecular weight of 305.37 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-oxo-2-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)ethyl]benzonitrile is sourced from PubChem (CID 171940030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).