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

C21H22O2S — CID 171943287

IUPAC(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(4-phenylphenyl)methanone
SMILESO=C(c1ccc(-c2ccccc2)cc1)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C21H22O2S/c22-21(18-13-19-7-4-8-20(14-18)24(19)23)17-11-9-16(10-12-17)15-5-2-1-3-6-15/h1-3,5-6,9-12,18-20H,4,7-8,13-14H2
InChIKeyPTOXEZYRUGQNNT-UHFFFAOYSA-N
MW338.47 g/mol
LogP4.62
Rot. Bonds3

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

(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(4-phenylphenyl)methanone (PubChem CID 171943287) has the molecular formula C21H22O2S and a molecular weight of 338.47 g/mol. Its IUPAC name is (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(4-phenylphenyl)methanone
PubChem CID171943287
Molecular FormulaC21H22O2S
Molecular Weight338.47 g/mol
Exact Mass338.13
IUPAC Name(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(4-phenylphenyl)methanone
SMILESO=C(c1ccc(-c2ccccc2)cc1)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C21H22O2S/c22-21(18-13-19-7-4-8-20(14-18)24(19)23)17-11-9-16(10-12-17)15-5-2-1-3-6-15/h1-3,5-6,9-12,18-20H,4,7-8,13-14H2
InChIKeyPTOXEZYRUGQNNT-UHFFFAOYSA-N
XLogP4.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(difluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947685
(4-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171943286
cyclopentyl-(4-phenylphenyl)methanone
CID 43337740
[4-[(2-methylpropan-2-yl)oxy]phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171949151
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-phenylphenyl)methanone
CID 171943279
1H-inden-2-yl-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171945951
oxan-4-yl-(4-phenylphenyl)methanone
CID 62905640
(2,4-dimethylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171944446
[4-(difluoromethoxy)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171940404
(3-fluoro-5-methylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171944912
(4-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171946940
1-[3-(9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carbonyl)phenyl]cyclopropane-1-carbonitrile
CID 171948551

Frequently Asked Questions

What is the IUPAC name of (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(4-phenylphenyl)methanone?
The IUPAC name of (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(4-phenylphenyl)methanone (CID 171943287) is (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(4-phenylphenyl)methanone.
What is the SMILES notation for (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(4-phenylphenyl)methanone?
The canonical SMILES for (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(4-phenylphenyl)methanone is O=C(c1ccc(-c2ccccc2)cc1)C1CC2CCCC(C1)S2=O.
What is the InChIKey of (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(4-phenylphenyl)methanone?
The InChIKey is PTOXEZYRUGQNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2S/c22-21(18-13-19-7-4-8-20(14-18)24(19)23)17-11-9-16(10-12-17)15-5-2-1-3-6-15/h1-3,5-6,9-12,18-20H,4,7-8,13-14H2.
What are the key properties of (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(4-phenylphenyl)methanone?
(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(4-phenylphenyl)methanone has a molecular weight of 338.47 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(4-phenylphenyl)methanone is sourced from PubChem (CID 171943287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).