(4,5-difluoro-2-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone

C16H18F2O4S — CID 171940539

IUPAC(4,5-difluoro-2-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCOc1cc(F)c(F)cc1C(=O)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C16H18F2O4S/c1-22-15-8-14(18)13(17)7-12(15)16(19)9-5-10-3-2-4-11(6-9)23(10,20)21/h7-11H,2-6H2,1H3
InChIKeyHBMDGYULOPTGQR-UHFFFAOYSA-N
MW344.38 g/mol
LogP2.90
Rot. Bonds3

About (4,5-difluoro-2-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone

(4,5-difluoro-2-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone (PubChem CID 171940539) has the molecular formula C16H18F2O4S and a molecular weight of 344.38 g/mol. Its IUPAC name is (4,5-difluoro-2-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name(4,5-difluoro-2-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone
PubChem CID171940539
Molecular FormulaC16H18F2O4S
Molecular Weight344.38 g/mol
Exact Mass344.09
IUPAC Name(4,5-difluoro-2-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCOc1cc(F)c(F)cc1C(=O)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C16H18F2O4S/c1-22-15-8-14(18)13(17)7-12(15)16(19)9-5-10-3-2-4-11(6-9)23(10,20)21/h7-11H,2-6H2,1H3
InChIKeyHBMDGYULOPTGQR-UHFFFAOYSA-N
XLogP2.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4,5-difluoro-2-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone with MolForge

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Related Compounds

(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-fluoro-3-methoxyphenyl)methanone
CID 171947261
tert-butyl 3-(4,5-difluoro-2-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940534
cyclopentyl-(2,5-difluoro-4-methoxyphenyl)methanone
CID 82647770
(2,4-difluoro-5-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171947652
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methoxy-3-pyridinyl)methanone
CID 171943438
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-methoxy-3-methylphenyl)methanone
CID 171947236
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone
CID 171941403
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 171949302
2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)-5-fluorobenzonitrile
CID 171946626
(4-fluoro-2-methoxyphenyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947337
cyclohexyl-(2-methoxy-4,5-dimethylphenyl)methanone
CID 82049372
3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carbonyl)-4-fluorobenzonitrile
CID 171946742

Frequently Asked Questions

What is the IUPAC name of (4,5-difluoro-2-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The IUPAC name of (4,5-difluoro-2-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone (CID 171940539) is (4,5-difluoro-2-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone.
What is the SMILES notation for (4,5-difluoro-2-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The canonical SMILES for (4,5-difluoro-2-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone is COc1cc(F)c(F)cc1C(=O)C1CC2CCCC(C1)S2(=O)=O.
What is the InChIKey of (4,5-difluoro-2-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The InChIKey is HBMDGYULOPTGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2O4S/c1-22-15-8-14(18)13(17)7-12(15)16(19)9-5-10-3-2-4-11(6-9)23(10,20)21/h7-11H,2-6H2,1H3.
What are the key properties of (4,5-difluoro-2-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone?
(4,5-difluoro-2-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone has a molecular weight of 344.38 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-difluoro-2-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone is sourced from PubChem (CID 171940539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).