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

C22H24O2S — CID 171939431

IUPAC2-(3-phenylmethoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone
SMILESO=C(Cc1cccc(OCc2ccccc2)c1)C1CC2CCC(C1)S2
InChIInChI=1S/C22H24O2S/c23-22(18-13-20-9-10-21(14-18)25-20)12-17-7-4-8-19(11-17)24-15-16-5-2-1-3-6-16/h1-8,11,18,20-21H,9-10,12-15H2
InChIKeyPFAIBGQZYIBLST-UHFFFAOYSA-N
MW352.50 g/mol
LogP5.05
Rot. Bonds6

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

2-(3-phenylmethoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone (PubChem CID 171939431) has the molecular formula C22H24O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is 2-(3-phenylmethoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone.

Molecular Properties

Compound Name2-(3-phenylmethoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone
PubChem CID171939431
Molecular FormulaC22H24O2S
Molecular Weight352.50 g/mol
Exact Mass352.15
IUPAC Name2-(3-phenylmethoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone
SMILESO=C(Cc1cccc(OCc2ccccc2)c1)C1CC2CCC(C1)S2
InChIInChI=1S/C22H24O2S/c23-22(18-13-20-9-10-21(14-18)25-20)12-17-7-4-8-19(11-17)24-15-16-5-2-1-3-6-16/h1-8,11,18,20-21H,9-10,12-15H2
InChIKeyPFAIBGQZYIBLST-UHFFFAOYSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.50
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(8-oxabicyclo[3.2.1]octan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone
CID 171939430
1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone
CID 171939432
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
(Z)-3-cyclopropyl-2-methyl-3-(3-phenylmethoxyphenyl)prop-2-enoic acid
CID 174159874
2-[3-(cyclopropylmethoxy)phenyl]acetic acid
CID 61398066
(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(3-phenylmethoxyphenyl)methanone
CID 171939107
benzyl 3-[2-[3-(difluoromethoxy)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949099
N-[(3-phenylmethoxyphenyl)methylideneamino]cyclohexanecarboxamide
CID 922326
oxalic acid;1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 23724163
[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 3493340

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylmethoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone?
The IUPAC name of 2-(3-phenylmethoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone (CID 171939431) is 2-(3-phenylmethoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone.
What is the SMILES notation for 2-(3-phenylmethoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone?
The canonical SMILES for 2-(3-phenylmethoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone is O=C(Cc1cccc(OCc2ccccc2)c1)C1CC2CCC(C1)S2.
What is the InChIKey of 2-(3-phenylmethoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone?
The InChIKey is PFAIBGQZYIBLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O2S/c23-22(18-13-20-9-10-21(14-18)25-20)12-17-7-4-8-19(11-17)24-15-16-5-2-1-3-6-16/h1-8,11,18,20-21H,9-10,12-15H2.
What are the key properties of 2-(3-phenylmethoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone?
2-(3-phenylmethoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone has a molecular weight of 352.50 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylmethoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone is sourced from PubChem (CID 171939431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).