1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone

C23H26O4S — CID 171939442

IUPAC1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone
SMILESO=C(Cc1cccc(OCc2ccccc2)c1)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C23H26O4S/c24-23(19-14-21-10-5-11-22(15-19)28(21,25)26)13-18-8-4-9-20(12-18)27-16-17-6-2-1-3-7-17/h1-4,6-9,12,19,21-22H,5,10-11,13-16H2
InChIKeyDMBUVGRRHQVCBW-UHFFFAOYSA-N
MW398.52 g/mol
LogP4.12
Rot. Bonds6

About 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone

1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone (PubChem CID 171939442) has the molecular formula C23H26O4S and a molecular weight of 398.52 g/mol. Its IUPAC name is 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone
PubChem CID171939442
Molecular FormulaC23H26O4S
Molecular Weight398.52 g/mol
Exact Mass398.16
IUPAC Name1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone
SMILESO=C(Cc1cccc(OCc2ccccc2)c1)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C23H26O4S/c24-23(19-14-21-10-5-11-22(15-19)28(21,25)26)13-18-8-4-9-20(12-18)27-16-17-6-2-1-3-7-17/h1-4,6-9,12,19,21-22H,5,10-11,13-16H2
InChIKeyDMBUVGRRHQVCBW-UHFFFAOYSA-N
XLogP4.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(8-oxabicyclo[3.2.1]octan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone
CID 171939430
2-(3-phenylmethoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone
CID 171939431
1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone
CID 171939432
benzyl 3-[2-(3-phenylmethoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171939428
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-phenylmethoxypropan-1-one
CID 171940638
1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(3-phenylmethoxyphenyl)ethanone
CID 171939444
2-(3,5-dimethoxyphenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171949327
benzyl 3-[2-[3-(difluoromethoxy)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949099
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone
CID 171941403
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[3-(difluoromethoxy)phenyl]ethanone
CID 171949096
2-(2,4-difluorophenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171947612
[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 3493340

Frequently Asked Questions

What is the IUPAC name of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone?
The IUPAC name of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone (CID 171939442) is 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone.
What is the SMILES notation for 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone?
The canonical SMILES for 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone is O=C(Cc1cccc(OCc2ccccc2)c1)C1CC2CCCC(C1)S2(=O)=O.
What is the InChIKey of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone?
The InChIKey is DMBUVGRRHQVCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O4S/c24-23(19-14-21-10-5-11-22(15-19)28(21,25)26)13-18-8-4-9-20(12-18)27-16-17-6-2-1-3-7-17/h1-4,6-9,12,19,21-22H,5,10-11,13-16H2.
What are the key properties of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone?
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone has a molecular weight of 398.52 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone is sourced from PubChem (CID 171939442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).