1-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethanone

C21H18O2S — CID 58014066

IUPAC1-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Sc2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C21H18O2S/c1-16(22)18-10-12-20(13-11-18)24-21-9-5-8-19(14-21)23-15-17-6-3-2-4-7-17/h2-14H,15H2,1H3
InChIKeyIZIPPUULLWDVJR-UHFFFAOYSA-N
MW334.44 g/mol
LogP5.62
Rot. Bonds6

About 1-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethanone

1-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethanone (PubChem CID 58014066) has the molecular formula C21H18O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethanone
PubChem CID58014066
Molecular FormulaC21H18O2S
Molecular Weight334.44 g/mol
Exact Mass334.10
IUPAC Name1-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Sc2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C21H18O2S/c1-16(22)18-10-12-20(13-11-18)24-21-9-5-8-19(14-21)23-15-17-6-3-2-4-7-17/h2-14H,15H2,1H3
InChIKeyIZIPPUULLWDVJR-UHFFFAOYSA-N
XLogP5.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.44
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]acetyl chloride
CID 87260314
1-[4-(3-phenylmethoxyanilino)phenyl]ethanone
CID 174285774
tert-butyl 2,2,4-trimethyl-4-[[[4-(3-phenylmethoxyphenyl)sulfanylbenzoyl]amino]carbamoyl]-1,3-oxazolidine-3-carboxylate
CID 70948153
1-[4-[[4-[(4-acetylphenoxy)methyl]phenyl]methoxy]phenyl]ethanone
CID 10619405
2-[4-[(3-acetylphenoxy)methyl]phenyl]acetic acid
CID 105344808
1-[4-[4-(3-phenylmethoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 8004468
3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propan-1-ol
CID 59837293
1-[4-(4-acetylphenyl)sulfanylphenyl]ethanone
CID 520243
1-(3-methyl-5-phenylmethoxyphenyl)ethanone
CID 67988335
1-(4-phenylmethoxy-2-pyridinyl)ethanone
CID 151357228
(E)-3-(3-phenylmethoxyphenyl)but-2-enoic acid
CID 68732642
N-(4-acetylphenyl)-N'-(4-phenylmethoxyphenyl)oxamide
CID 108987469

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethanone?
The IUPAC name of 1-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethanone (CID 58014066) is 1-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethanone?
The canonical SMILES for 1-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethanone is CC(=O)c1ccc(Sc2cccc(OCc3ccccc3)c2)cc1.
What is the InChIKey of 1-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethanone?
The InChIKey is IZIPPUULLWDVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O2S/c1-16(22)18-10-12-20(13-11-18)24-21-9-5-8-19(14-21)23-15-17-6-3-2-4-7-17/h2-14H,15H2,1H3.
What are the key properties of 1-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethanone?
1-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethanone has a molecular weight of 334.44 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethanone is sourced from PubChem (CID 58014066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).