3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)-2-fluorobenzonitrile

C16H16FNO3S — CID 171946776

IUPAC3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)-2-fluorobenzonitrile
SMILESN#Cc1cccc(C(=O)C2CC3CCCC(C2)S3(=O)=O)c1F
InChIInChI=1S/C16H16FNO3S/c17-15-10(9-18)3-1-6-14(15)16(19)11-7-12-4-2-5-13(8-11)22(12,20)21/h1,3,6,11-13H,2,4-5,7-8H2
InChIKeyMBQQKZQTZNRAQP-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.63
Rot. Bonds2

About 3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)-2-fluorobenzonitrile

3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)-2-fluorobenzonitrile (PubChem CID 171946776) has the molecular formula C16H16FNO3S and a molecular weight of 321.37 g/mol. Its IUPAC name is 3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)-2-fluorobenzonitrile
PubChem CID171946776
Molecular FormulaC16H16FNO3S
Molecular Weight321.37 g/mol
Exact Mass321.08
IUPAC Name3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)-2-fluorobenzonitrile
SMILESN#Cc1cccc(C(=O)C2CC3CCCC(C2)S3(=O)=O)c1F
InChIInChI=1S/C16H16FNO3S/c17-15-10(9-18)3-1-6-14(15)16(19)11-7-12-4-2-5-13(8-11)22(12,20)21/h1,3,6,11-13H,2,4-5,7-8H2
InChIKeyMBQQKZQTZNRAQP-UHFFFAOYSA-N
XLogP2.63
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)-5-fluorobenzonitrile
CID 171946626
[2-(difluoromethyl)phenyl]-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947736
3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carbonyl)-4-fluorobenzonitrile
CID 171946742
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 171949468
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 171949302
2-[2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]-4-fluorobenzonitrile
CID 171940115
(2,3-dimethylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171944535
6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)pyridine-3-carbonitrile
CID 171943960
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methoxy-3-pyridinyl)methanone
CID 171943438
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 171949677
2-(cyclopropanecarbonyl)-6-fluorobenzonitrile
CID 130136989
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(6-fluoro-2-pyridinyl)methanone
CID 171950536

Frequently Asked Questions

What is the IUPAC name of 3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)-2-fluorobenzonitrile?
The IUPAC name of 3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)-2-fluorobenzonitrile (CID 171946776) is 3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)-2-fluorobenzonitrile.
What is the SMILES notation for 3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)-2-fluorobenzonitrile?
The canonical SMILES for 3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)-2-fluorobenzonitrile is N#Cc1cccc(C(=O)C2CC3CCCC(C2)S3(=O)=O)c1F.
What is the InChIKey of 3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)-2-fluorobenzonitrile?
The InChIKey is MBQQKZQTZNRAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3S/c17-15-10(9-18)3-1-6-14(15)16(19)11-7-12-4-2-5-13(8-11)22(12,20)21/h1,3,6,11-13H,2,4-5,7-8H2.
What are the key properties of 3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)-2-fluorobenzonitrile?
3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)-2-fluorobenzonitrile has a molecular weight of 321.37 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)-2-fluorobenzonitrile is sourced from PubChem (CID 171946776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).