(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-phenylphenyl)methanone

C20H20O3S — CID 171943279

IUPAC(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-phenylphenyl)methanone
SMILESO=C(c1ccc(-c2ccccc2)cc1)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C20H20O3S/c21-20(17-12-18-10-11-19(13-17)24(18,22)23)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,17-19H,10-13H2
InChIKeyLGMWNVIWHRVZPR-UHFFFAOYSA-N
MW340.44 g/mol
LogP3.89
Rot. Bonds3

About (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-phenylphenyl)methanone

(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-phenylphenyl)methanone (PubChem CID 171943279) has the molecular formula C20H20O3S and a molecular weight of 340.44 g/mol. Its IUPAC name is (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-phenylphenyl)methanone
PubChem CID171943279
Molecular FormulaC20H20O3S
Molecular Weight340.44 g/mol
Exact Mass340.11
IUPAC Name(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-phenylphenyl)methanone
SMILESO=C(c1ccc(-c2ccccc2)cc1)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C20H20O3S/c21-20(17-12-18-10-11-19(13-17)24(18,22)23)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,17-19H,10-13H2
InChIKeyLGMWNVIWHRVZPR-UHFFFAOYSA-N
XLogP3.89
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopentyl-(4-phenylphenyl)methanone
CID 43337740
(4-tert-butylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171941245
(4-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171943286
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-propan-2-ylphenyl)methanone
CID 171947850
(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(4-phenylphenyl)methanone
CID 171943287
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-ethoxyphenyl)methanone
CID 171946941
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-pyrazol-1-ylphenyl)methanone
CID 171948693
oxan-4-yl-(4-phenylphenyl)methanone
CID 62905640
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-(2-methoxyethoxy)phenyl]methanone
CID 171949343
(9,9-dimethylfluoren-2-yl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171939533
[3-(difluoromethyl)phenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171947702
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-methoxy-3-methylphenyl)methanone
CID 171947236

Frequently Asked Questions

What is the IUPAC name of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-phenylphenyl)methanone?
The IUPAC name of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-phenylphenyl)methanone (CID 171943279) is (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-phenylphenyl)methanone.
What is the SMILES notation for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-phenylphenyl)methanone?
The canonical SMILES for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-phenylphenyl)methanone is O=C(c1ccc(-c2ccccc2)cc1)C1CC2CCC(C1)S2(=O)=O.
What is the InChIKey of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-phenylphenyl)methanone?
The InChIKey is LGMWNVIWHRVZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3S/c21-20(17-12-18-10-11-19(13-17)24(18,22)23)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,17-19H,10-13H2.
What are the key properties of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-phenylphenyl)methanone?
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-phenylphenyl)methanone has a molecular weight of 340.44 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-phenylphenyl)methanone is sourced from PubChem (CID 171943279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).