[4-(difluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone

C16H18F2O2S — CID 171947685

IUPAC[4-(difluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESO=C(c1ccc(C(F)F)cc1)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C16H18F2O2S/c17-16(18)11-6-4-10(5-7-11)15(19)12-8-13-2-1-3-14(9-12)21(13)20/h4-7,12-14,16H,1-3,8-9H2
InChIKeyJUEARRLHKBOTSW-UHFFFAOYSA-N
MW312.38 g/mol
LogP3.89
Rot. Bonds3

About [4-(difluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone

[4-(difluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone (PubChem CID 171947685) has the molecular formula C16H18F2O2S and a molecular weight of 312.38 g/mol. Its IUPAC name is [4-(difluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name[4-(difluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
PubChem CID171947685
Molecular FormulaC16H18F2O2S
Molecular Weight312.38 g/mol
Exact Mass312.10
IUPAC Name[4-(difluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESO=C(c1ccc(C(F)F)cc1)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C16H18F2O2S/c17-16(18)11-6-4-10(5-7-11)15(19)12-8-13-2-1-3-14(9-12)21(13)20/h4-7,12-14,16H,1-3,8-9H2
InChIKeyJUEARRLHKBOTSW-UHFFFAOYSA-N
XLogP3.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(4-phenylphenyl)methanone
CID 171943287
[4-(difluoromethoxy)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171940404
[4-[(2-methylpropan-2-yl)oxy]phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171949151
[4-(difluoromethyl)phenyl]-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone
CID 171947669
(3-fluoro-5-methylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171944912
(3-fluoro-5-methoxyphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947393
(2,4-dimethylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171944446
(4-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171946940
(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
1-[3-(9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carbonyl)phenyl]cyclopropane-1-carbonitrile
CID 171948551
[2-(dimethoxymethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171949426

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The IUPAC name of [4-(difluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone (CID 171947685) is [4-(difluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone.
What is the SMILES notation for [4-(difluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The canonical SMILES for [4-(difluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone is O=C(c1ccc(C(F)F)cc1)C1CC2CCCC(C1)S2=O.
What is the InChIKey of [4-(difluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The InChIKey is JUEARRLHKBOTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2O2S/c17-16(18)11-6-4-10(5-7-11)15(19)12-8-13-2-1-3-14(9-12)21(13)20/h4-7,12-14,16H,1-3,8-9H2.
What are the key properties of [4-(difluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
[4-(difluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone has a molecular weight of 312.38 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone is sourced from PubChem (CID 171947685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).