2-(5-fluoro-2-methylphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone

C17H21FO2S — CID 171948152

IUPAC2-(5-fluoro-2-methylphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone
SMILESCc1ccc(F)cc1CC(=O)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C17H21FO2S/c1-11-5-6-14(18)7-12(11)10-17(19)13-8-15-3-2-4-16(9-13)21(15)20/h5-7,13,15-16H,2-4,8-10H2,1H3
InChIKeyPRTJDLPCYHQZLB-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.33
Rot. Bonds3

About 2-(5-fluoro-2-methylphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone

2-(5-fluoro-2-methylphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone (PubChem CID 171948152) has the molecular formula C17H21FO2S and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-(5-fluoro-2-methylphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone.

Molecular Properties

Compound Name2-(5-fluoro-2-methylphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone
PubChem CID171948152
Molecular FormulaC17H21FO2S
Molecular Weight308.42 g/mol
Exact Mass308.12
IUPAC Name2-(5-fluoro-2-methylphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone
SMILESCc1ccc(F)cc1CC(=O)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C17H21FO2S/c1-11-5-6-14(18)7-12(11)10-17(19)13-8-15-3-2-4-16(9-13)21(15)20/h5-7,13,15-16H,2-4,8-10H2,1H3
InChIKeyPRTJDLPCYHQZLB-UHFFFAOYSA-N
XLogP3.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(5-fluoro-2-methylphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)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

2-(4-fluoro-2-methylphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171948128
2-(5-fluoro-2-methylphenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 105373360
1-(4,4-difluorocyclohexyl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105376737
2-(5-fluoro-2-methylphenyl)-1-(thiolan-2-yl)ethanone
CID 105373334
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-(2,4,5-trifluorophenyl)ethanone
CID 171941393
1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-fluoro-2-methylphenyl)ethanone
CID 171948121
9H-fluoren-9-ylmethyl 3-[2-(5-fluoro-2-methylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948149
1-cyclopropyl-2-(4-fluoro-2-methylphenyl)ethanone
CID 114347164
(3-fluoro-5-methylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171944912
1-cyclohexyl-3-(5-fluoro-2-methylphenyl)propan-2-one
CID 105376845
2-(4-fluoro-2-methylphenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 114347355

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-methylphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone?
The IUPAC name of 2-(5-fluoro-2-methylphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone (CID 171948152) is 2-(5-fluoro-2-methylphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone.
What is the SMILES notation for 2-(5-fluoro-2-methylphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone?
The canonical SMILES for 2-(5-fluoro-2-methylphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone is Cc1ccc(F)cc1CC(=O)C1CC2CCCC(C1)S2=O.
What is the InChIKey of 2-(5-fluoro-2-methylphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone?
The InChIKey is PRTJDLPCYHQZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO2S/c1-11-5-6-14(18)7-12(11)10-17(19)13-8-15-3-2-4-16(9-13)21(15)20/h5-7,13,15-16H,2-4,8-10H2,1H3.
What are the key properties of 2-(5-fluoro-2-methylphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone?
2-(5-fluoro-2-methylphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone has a molecular weight of 308.42 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-methylphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone is sourced from PubChem (CID 171948152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).