(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(3-phenylmethoxyphenyl)methanone

C21H22O3S — CID 171939107

IUPAC(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(3-phenylmethoxyphenyl)methanone
SMILESO=C(c1cccc(OCc2ccccc2)c1)C1CC2CCC(C1)S2=O
InChIInChI=1S/C21H22O3S/c22-21(17-12-19-9-10-20(13-17)25(19)23)16-7-4-8-18(11-16)24-14-15-5-2-1-3-6-15/h1-8,11,17,19-20H,9-10,12-14H2
InChIKeyVTWZACPSGSXQRS-UHFFFAOYSA-N
MW354.47 g/mol
LogP4.14
Rot. Bonds5

About (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(3-phenylmethoxyphenyl)methanone

(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(3-phenylmethoxyphenyl)methanone (PubChem CID 171939107) has the molecular formula C21H22O3S and a molecular weight of 354.47 g/mol. Its IUPAC name is (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(3-phenylmethoxyphenyl)methanone.

Molecular Properties

Compound Name(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(3-phenylmethoxyphenyl)methanone
PubChem CID171939107
Molecular FormulaC21H22O3S
Molecular Weight354.47 g/mol
Exact Mass354.13
IUPAC Name(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(3-phenylmethoxyphenyl)methanone
SMILESO=C(c1cccc(OCc2ccccc2)c1)C1CC2CCC(C1)S2=O
InChIInChI=1S/C21H22O3S/c22-21(17-12-19-9-10-20(13-17)25(19)23)16-7-4-8-18(11-16)24-14-15-5-2-1-3-6-15/h1-8,11,17,19-20H,9-10,12-14H2
InChIKeyVTWZACPSGSXQRS-UHFFFAOYSA-N
XLogP4.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(3-phenylmethoxyphenyl)methanone 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-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone
CID 171939432
(Z)-3-cyclopropyl-2-methyl-3-(3-phenylmethoxyphenyl)prop-2-enoic acid
CID 174159874
9H-fluoren-9-ylmethyl 3-(3-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939113
cyclopropyl-(4-phenylmethoxyphenyl)methanone
CID 6482534
(4-methoxyphenyl)-[1-(3-phenylmethoxybenzoyl)piperidin-4-yl]methanone
CID 25472791
tert-butyl 7-(3-phenylmethoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939122
N-(4-hydroxycyclohexyl)-3-phenylmethoxybenzamide
CID 17447563
N,N-dimethyl-3-phenylmethoxybenzamide
CID 8778645
2-amino-1-(3-phenylmethoxyphenyl)ethanone;hydrochloride
CID 71464250
(3,3-dimethylazetidin-1-yl)-(3-phenylmethoxyphenyl)methanone
CID 155462351
(3,3-difluoroazetidin-1-yl)-(3-phenylmethoxyphenyl)methanone
CID 155462347
N-(2-adamantyl)-3-phenylmethoxybenzamide
CID 1314081

Frequently Asked Questions

What is the IUPAC name of (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(3-phenylmethoxyphenyl)methanone?
The IUPAC name of (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(3-phenylmethoxyphenyl)methanone (CID 171939107) is (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(3-phenylmethoxyphenyl)methanone.
What is the SMILES notation for (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(3-phenylmethoxyphenyl)methanone?
The canonical SMILES for (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(3-phenylmethoxyphenyl)methanone is O=C(c1cccc(OCc2ccccc2)c1)C1CC2CCC(C1)S2=O.
What is the InChIKey of (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(3-phenylmethoxyphenyl)methanone?
The InChIKey is VTWZACPSGSXQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3S/c22-21(17-12-19-9-10-20(13-17)25(19)23)16-7-4-8-18(11-16)24-14-15-5-2-1-3-6-15/h1-8,11,17,19-20H,9-10,12-14H2.
What are the key properties of (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(3-phenylmethoxyphenyl)methanone?
(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(3-phenylmethoxyphenyl)methanone has a molecular weight of 354.47 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(3-phenylmethoxyphenyl)methanone is sourced from PubChem (CID 171939107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).