1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone

C15H15F3O2S — CID 171941393

IUPAC1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone
SMILESO=C(Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)S2=O
InChIInChI=1S/C15H15F3O2S/c16-12-7-14(18)13(17)5-8(12)6-15(19)9-3-10-1-2-11(4-9)21(10)20/h5,7,9-11H,1-4,6H2
InChIKeySKVJMOMUSWTJNP-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.91
Rot. Bonds3

About 1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone

1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone (PubChem CID 171941393) has the molecular formula C15H15F3O2S and a molecular weight of 316.34 g/mol. Its IUPAC name is 1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone.

Molecular Properties

Compound Name1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone
PubChem CID171941393
Molecular FormulaC15H15F3O2S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone
SMILESO=C(Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)S2=O
InChIInChI=1S/C15H15F3O2S/c16-12-7-14(18)13(17)5-8(12)6-15(19)9-3-10-1-2-11(4-9)21(10)20/h5,7,9-11H,1-4,6H2
InChIKeySKVJMOMUSWTJNP-UHFFFAOYSA-N
XLogP2.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-4-[2-oxo-2-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)ethyl]benzonitrile
CID 171940030
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone
CID 171941403
2-(5-fluoro-2-methylphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171948152
2-(4-fluoro-2-methylphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171948128
1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,3,6-trifluorophenyl)ethanone
CID 171941452
1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone
CID 171939432
1-cyclopropyl-2-(2,4-difluorophenyl)ethanone
CID 23138773
(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(2,3,5-trifluorophenyl)methanone
CID 171948326
2-(5-bromo-2-fluorophenyl)-1-cyclopropylethanone
CID 62622639
2-(2,4-difluorophenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171947612
[2-fluoro-4-(trifluoromethoxy)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171942628
2-(5-chloro-2-fluorophenyl)-1-cyclohexylethanone
CID 103047938

Frequently Asked Questions

What is the IUPAC name of 1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone?
The IUPAC name of 1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone (CID 171941393) is 1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone.
What is the SMILES notation for 1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone?
The canonical SMILES for 1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone is O=C(Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)S2=O.
What is the InChIKey of 1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone?
The InChIKey is SKVJMOMUSWTJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O2S/c16-12-7-14(18)13(17)5-8(12)6-15(19)9-3-10-1-2-11(4-9)21(10)20/h5,7,9-11H,1-4,6H2.
What are the key properties of 1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone?
1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone has a molecular weight of 316.34 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone is sourced from PubChem (CID 171941393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).