3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carbonyl)-4-fluorobenzonitrile

C15H14FNO3S — CID 171946742

IUPAC3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carbonyl)-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(C(=O)C2CC3CCC(C2)S3(=O)=O)c1
InChIInChI=1S/C15H14FNO3S/c16-14-4-1-9(8-17)5-13(14)15(18)10-6-11-2-3-12(7-10)21(11,19)20/h1,4-5,10-12H,2-3,6-7H2
InChIKeyIPDFKAIXIVJMHM-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.24
Rot. Bonds2

About 3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carbonyl)-4-fluorobenzonitrile

3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carbonyl)-4-fluorobenzonitrile (PubChem CID 171946742) has the molecular formula C15H14FNO3S and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carbonyl)-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carbonyl)-4-fluorobenzonitrile
PubChem CID171946742
Molecular FormulaC15H14FNO3S
Molecular Weight307.35 g/mol
Exact Mass307.07
IUPAC Name3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carbonyl)-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(C(=O)C2CC3CCC(C2)S3(=O)=O)c1
InChIInChI=1S/C15H14FNO3S/c16-14-4-1-9(8-17)5-13(14)15(18)10-6-11-2-3-12(7-10)21(11,19)20/h1,4-5,10-12H,2-3,6-7H2
InChIKeyIPDFKAIXIVJMHM-UHFFFAOYSA-N
XLogP2.24
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 171946734
2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)-5-fluorobenzonitrile
CID 171946626
4-fluoro-3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile
CID 171946753
(2,4-difluoro-5-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171947652
3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)-2-fluorobenzonitrile
CID 171946776
6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)pyridine-3-carbonitrile
CID 171943960
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-fluoro-3-methoxyphenyl)methanone
CID 171947261
3-fluoro-4-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171946719
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 171949468
tert-butyl 7-(5-cyano-2-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946756
5-cyano-2-fluorobenzamide;hydrochloride
CID 165153570
(4,5-difluoro-2-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171940539

Frequently Asked Questions

What is the IUPAC name of 3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carbonyl)-4-fluorobenzonitrile?
The IUPAC name of 3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carbonyl)-4-fluorobenzonitrile (CID 171946742) is 3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carbonyl)-4-fluorobenzonitrile.
What is the SMILES notation for 3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carbonyl)-4-fluorobenzonitrile?
The canonical SMILES for 3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carbonyl)-4-fluorobenzonitrile is N#Cc1ccc(F)c(C(=O)C2CC3CCC(C2)S3(=O)=O)c1.
What is the InChIKey of 3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carbonyl)-4-fluorobenzonitrile?
The InChIKey is IPDFKAIXIVJMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO3S/c16-14-4-1-9(8-17)5-13(14)15(18)10-6-11-2-3-12(7-10)21(11,19)20/h1,4-5,10-12H,2-3,6-7H2.
What are the key properties of 3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carbonyl)-4-fluorobenzonitrile?
3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carbonyl)-4-fluorobenzonitrile has a molecular weight of 307.35 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carbonyl)-4-fluorobenzonitrile is sourced from PubChem (CID 171946742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).