1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone

C22H24O3S — CID 171939432

IUPAC1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone
SMILESO=C(Cc1cccc(OCc2ccccc2)c1)C1CC2CCC(C1)S2=O
InChIInChI=1S/C22H24O3S/c23-22(18-13-20-9-10-21(14-18)26(20)24)12-17-7-4-8-19(11-17)25-15-16-5-2-1-3-6-16/h1-8,11,18,20-21H,9-10,12-15H2
InChIKeyBFWBEPAFDSHSSJ-UHFFFAOYSA-N
MW368.50 g/mol
LogP4.07
Rot. Bonds6

About 1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone

1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone (PubChem CID 171939432) has the molecular formula C22H24O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is 1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone
PubChem CID171939432
Molecular FormulaC22H24O3S
Molecular Weight368.50 g/mol
Exact Mass368.14
IUPAC Name1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone
SMILESO=C(Cc1cccc(OCc2ccccc2)c1)C1CC2CCC(C1)S2=O
InChIInChI=1S/C22H24O3S/c23-22(18-13-20-9-10-21(14-18)26(20)24)12-17-7-4-8-19(11-17)25-15-16-5-2-1-3-6-16/h1-8,11,18,20-21H,9-10,12-15H2
InChIKeyBFWBEPAFDSHSSJ-UHFFFAOYSA-N
XLogP4.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone with MolForge

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Related Compounds

(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(3-phenylmethoxyphenyl)methanone
CID 171939107
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-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone
CID 171939442
benzyl 3-[2-(3-phenylmethoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171939428
1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(3-phenylmethoxyphenyl)ethanone
CID 171939444
2-[3-(cyclopropylmethoxy)phenyl]acetic acid
CID 61398066
benzyl 3-[2-[3-(difluoromethoxy)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949099
oxalic acid;1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 23724163
[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 3493340
(Z)-3-cyclopropyl-2-methyl-3-(3-phenylmethoxyphenyl)prop-2-enoic acid
CID 174159874
ethyl (E)-3-hydroxy-2-[(3-phenylmethoxyphenyl)methyl]prop-2-enoate
CID 10543118

Frequently Asked Questions

What is the IUPAC name of 1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone?
The IUPAC name of 1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone (CID 171939432) is 1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone.
What is the SMILES notation for 1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone?
The canonical SMILES for 1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone is O=C(Cc1cccc(OCc2ccccc2)c1)C1CC2CCC(C1)S2=O.
What is the InChIKey of 1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone?
The InChIKey is BFWBEPAFDSHSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O3S/c23-22(18-13-20-9-10-21(14-18)26(20)24)12-17-7-4-8-19(11-17)25-15-16-5-2-1-3-6-16/h1-8,11,18,20-21H,9-10,12-15H2.
What are the key properties of 1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone?
1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone has a molecular weight of 368.50 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone is sourced from PubChem (CID 171939432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).