(3,4-difluoro-5-methoxyphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone

C16H18F2O3S — CID 171940588

IUPAC(3,4-difluoro-5-methoxyphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCOc1cc(C(=O)C2CC3CCCC(C2)S3=O)cc(F)c1F
InChIInChI=1S/C16H18F2O3S/c1-21-14-8-10(7-13(17)15(14)18)16(19)9-5-11-3-2-4-12(6-9)22(11)20/h7-9,11-12H,2-6H2,1H3
InChIKeyMZKDYIQAMXNGTO-UHFFFAOYSA-N
MW328.38 g/mol
LogP3.24
Rot. Bonds3

About (3,4-difluoro-5-methoxyphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone

(3,4-difluoro-5-methoxyphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone (PubChem CID 171940588) has the molecular formula C16H18F2O3S and a molecular weight of 328.38 g/mol. Its IUPAC name is (3,4-difluoro-5-methoxyphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name(3,4-difluoro-5-methoxyphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
PubChem CID171940588
Molecular FormulaC16H18F2O3S
Molecular Weight328.38 g/mol
Exact Mass328.09
IUPAC Name(3,4-difluoro-5-methoxyphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCOc1cc(C(=O)C2CC3CCCC(C2)S3=O)cc(F)c1F
InChIInChI=1S/C16H18F2O3S/c1-21-14-8-10(7-13(17)15(14)18)16(19)9-5-11-3-2-4-12(6-9)22(11)20/h7-9,11-12H,2-6H2,1H3
InChIKeyMZKDYIQAMXNGTO-UHFFFAOYSA-N
XLogP3.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3,4-difluoro-5-methoxyphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone with MolForge

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Related Compounds

(3-fluoro-5-methoxyphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947393
(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
(5-fluoro-2-methoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171947309
2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 171939780
[4-[(2-methylpropan-2-yl)oxy]phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171949151
[4-(difluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947685
cyclopropyl-(3,4,5-trifluorophenyl)methanone
CID 24724112
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-fluoro-3-methoxyphenyl)methanone
CID 171947261
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-(3,4,5-trifluorophenyl)methanone
CID 171948261
cyclopentyl-(4-fluoro-3,5-dimethylphenyl)methanone
CID 65298882
1-(3,4-difluoro-5-methoxyphenyl)-2-methoxyethanone
CID 146011423

Frequently Asked Questions

What is the IUPAC name of (3,4-difluoro-5-methoxyphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The IUPAC name of (3,4-difluoro-5-methoxyphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone (CID 171940588) is (3,4-difluoro-5-methoxyphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone.
What is the SMILES notation for (3,4-difluoro-5-methoxyphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The canonical SMILES for (3,4-difluoro-5-methoxyphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone is COc1cc(C(=O)C2CC3CCCC(C2)S3=O)cc(F)c1F.
What is the InChIKey of (3,4-difluoro-5-methoxyphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The InChIKey is MZKDYIQAMXNGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2O3S/c1-21-14-8-10(7-13(17)15(14)18)16(19)9-5-11-3-2-4-12(6-9)22(11)20/h7-9,11-12H,2-6H2,1H3.
What are the key properties of (3,4-difluoro-5-methoxyphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
(3,4-difluoro-5-methoxyphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone has a molecular weight of 328.38 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluoro-5-methoxyphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone is sourced from PubChem (CID 171940588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).