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

C16H19FO2S — CID 171944912

IUPAC(3-fluoro-5-methylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCc1cc(F)cc(C(=O)C2CC3CCCC(C2)S3=O)c1
InChIInChI=1S/C16H19FO2S/c1-10-5-11(7-13(17)6-10)16(18)12-8-14-3-2-4-15(9-12)20(14)19/h5-7,12,14-15H,2-4,8-9H2,1H3
InChIKeySIHDMZIEJJRMIN-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.40
Rot. Bonds2

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

(3-fluoro-5-methylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone (PubChem CID 171944912) has the molecular formula C16H19FO2S and a molecular weight of 294.39 g/mol. Its IUPAC name is (3-fluoro-5-methylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name(3-fluoro-5-methylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
PubChem CID171944912
Molecular FormulaC16H19FO2S
Molecular Weight294.39 g/mol
Exact Mass294.11
IUPAC Name(3-fluoro-5-methylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCc1cc(F)cc(C(=O)C2CC3CCCC(C2)S3=O)c1
InChIInChI=1S/C16H19FO2S/c1-10-5-11(7-13(17)6-10)16(18)12-8-14-3-2-4-15(9-12)20(14)19/h5-7,12,14-15H,2-4,8-9H2,1H3
InChIKeySIHDMZIEJJRMIN-UHFFFAOYSA-N
XLogP3.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-fluoro-5-methoxyphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947393
(3,4-difluoro-5-methoxyphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171940588
(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(2,3,5-trifluorophenyl)methanone
CID 171948326
(3-methylphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171950874
(5-methyl-3-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171950411
(2,4-dimethylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171944446
cyclobutyl-(3,5-dimethylphenyl)methanone
CID 24724134
[4-(difluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947685
(1,1-dioxothiolan-3-yl)-(3-fluoro-5-methylphenyl)methanone
CID 115336304
(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(4-phenylphenyl)methanone
CID 171943287
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-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171948152

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-5-methylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The IUPAC name of (3-fluoro-5-methylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone (CID 171944912) is (3-fluoro-5-methylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone.
What is the SMILES notation for (3-fluoro-5-methylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The canonical SMILES for (3-fluoro-5-methylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone is Cc1cc(F)cc(C(=O)C2CC3CCCC(C2)S3=O)c1.
What is the InChIKey of (3-fluoro-5-methylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The InChIKey is SIHDMZIEJJRMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO2S/c1-10-5-11(7-13(17)6-10)16(18)12-8-14-3-2-4-15(9-12)20(14)19/h5-7,12,14-15H,2-4,8-9H2,1H3.
What are the key properties of (3-fluoro-5-methylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
(3-fluoro-5-methylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone has a molecular weight of 294.39 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-5-methylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone is sourced from PubChem (CID 171944912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).