[2-methyl-5-(trifluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone

C17H19F3O2S — CID 171949801

IUPAC[2-methyl-5-(trifluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCc1ccc(C(F)(F)F)cc1C(=O)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C17H19F3O2S/c1-10-5-6-12(17(18,19)20)9-15(10)16(21)11-7-13-3-2-4-14(8-11)23(13)22/h5-6,9,11,13-14H,2-4,7-8H2,1H3
InChIKeyGFYJHIAFVSQMGH-UHFFFAOYSA-N
MW344.40 g/mol
LogP4.28
Rot. Bonds2

About [2-methyl-5-(trifluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone

[2-methyl-5-(trifluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone (PubChem CID 171949801) has the molecular formula C17H19F3O2S and a molecular weight of 344.40 g/mol. Its IUPAC name is [2-methyl-5-(trifluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name[2-methyl-5-(trifluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
PubChem CID171949801
Molecular FormulaC17H19F3O2S
Molecular Weight344.40 g/mol
Exact Mass344.11
IUPAC Name[2-methyl-5-(trifluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCc1ccc(C(F)(F)F)cc1C(=O)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C17H19F3O2S/c1-10-5-6-12(17(18,19)20)9-15(10)16(21)11-7-13-3-2-4-14(8-11)23(13)22/h5-6,9,11,13-14H,2-4,7-8H2,1H3
InChIKeyGFYJHIAFVSQMGH-UHFFFAOYSA-N
XLogP4.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[2-methyl-5-(trifluoromethyl)phenyl]methanone
CID 171949785
(2,4-dimethylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171944446
(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2,4,5-trimethylphenyl)methanone
CID 171947825
(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methanone
CID 171939516
(2-methyl-3-pyridinyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171950396
(3-fluoro-5-methylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171944912
(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(2,3,5-trifluorophenyl)methanone
CID 171948326
9-azabicyclo[3.3.1]nonan-3-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 171949519
2-(5-fluoro-2-methylphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171948152
cyclobutyl-[2-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 175669824
(5-tert-butyl-2-methylphenyl)-piperidin-4-ylmethanone
CID 82049671
3-[2-methyl-5-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
CID 171974124

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-(trifluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The IUPAC name of [2-methyl-5-(trifluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone (CID 171949801) is [2-methyl-5-(trifluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone.
What is the SMILES notation for [2-methyl-5-(trifluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The canonical SMILES for [2-methyl-5-(trifluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone is Cc1ccc(C(F)(F)F)cc1C(=O)C1CC2CCCC(C1)S2=O.
What is the InChIKey of [2-methyl-5-(trifluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The InChIKey is GFYJHIAFVSQMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3O2S/c1-10-5-6-12(17(18,19)20)9-15(10)16(21)11-7-13-3-2-4-14(8-11)23(13)22/h5-6,9,11,13-14H,2-4,7-8H2,1H3.
What are the key properties of [2-methyl-5-(trifluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
[2-methyl-5-(trifluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone has a molecular weight of 344.40 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-(trifluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone is sourced from PubChem (CID 171949801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).