(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methanone

C16H17F3O3S — CID 171949843

IUPAC(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methanone
SMILESCc1ccc(C(=O)C2CC3CCC(C2)S3(=O)=O)cc1C(F)(F)F
InChIInChI=1S/C16H17F3O3S/c1-9-2-3-10(8-14(9)16(17,18)19)15(20)11-6-12-4-5-13(7-11)23(12,21)22/h2-3,8,11-13H,4-7H2,1H3
InChIKeyFNYNGDLQDGXULR-UHFFFAOYSA-N
MW346.37 g/mol
LogP3.55
Rot. Bonds2

About (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methanone

(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methanone (PubChem CID 171949843) has the molecular formula C16H17F3O3S and a molecular weight of 346.37 g/mol. Its IUPAC name is (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methanone
PubChem CID171949843
Molecular FormulaC16H17F3O3S
Molecular Weight346.37 g/mol
Exact Mass346.09
IUPAC Name(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methanone
SMILESCc1ccc(C(=O)C2CC3CCC(C2)S3(=O)=O)cc1C(F)(F)F
InChIInChI=1S/C16H17F3O3S/c1-9-2-3-10(8-14(9)16(17,18)19)15(20)11-6-12-4-5-13(7-11)23(12,21)22/h2-3,8,11-13H,4-7H2,1H3
InChIKeyFNYNGDLQDGXULR-UHFFFAOYSA-N
XLogP3.55
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-methyl-4-(trifluoromethyl)phenyl]methanone
CID 171949893
cyclobutyl-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 175669825
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 171949677
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-methoxy-3-methylphenyl)methanone
CID 171947236
(4-tert-butylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171941245
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-fluoro-3-methoxyphenyl)methanone
CID 171947261
[3-methyl-4-(trifluoromethyl)phenyl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
CID 171949890
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-propan-2-ylphenyl)methanone
CID 171947850
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[3-methyl-4-(trifluoromethyl)phenyl]methanone
CID 171949885
[3-(difluoromethyl)phenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171947702
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-phenylphenyl)methanone
CID 171943279
(2,4-difluoro-5-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171947652

Frequently Asked Questions

What is the IUPAC name of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methanone (CID 171949843) is (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methanone is Cc1ccc(C(=O)C2CC3CCC(C2)S3(=O)=O)cc1C(F)(F)F.
What is the InChIKey of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is FNYNGDLQDGXULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O3S/c1-9-2-3-10(8-14(9)16(17,18)19)15(20)11-6-12-4-5-13(7-11)23(12,21)22/h2-3,8,11-13H,4-7H2,1H3.
What are the key properties of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methanone?
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 346.37 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 171949843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).