ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate

C21H24O3S — CID 59753140

IUPACethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)Cc1ccc(Sc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C21H24O3S/c1-5-24-20(23)21(3,4)14-16-6-10-18(11-7-16)25-19-12-8-17(9-13-19)15(2)22/h6-13H,5,14H2,1-4H3
InChIKeyFHHXNYFFPNXWGW-UHFFFAOYSA-N
MW356.49 g/mol
LogP5.17
Rot. Bonds7

About ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate

ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate (PubChem CID 59753140) has the molecular formula C21H24O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate
PubChem CID59753140
Molecular FormulaC21H24O3S
Molecular Weight356.49 g/mol
Exact Mass356.14
IUPAC Nameethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)Cc1ccc(Sc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C21H24O3S/c1-5-24-20(23)21(3,4)14-16-6-10-18(11-7-16)25-19-12-8-17(9-13-19)15(2)22/h6-13H,5,14H2,1-4H3
InChIKeyFHHXNYFFPNXWGW-UHFFFAOYSA-N
XLogP5.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.49
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate
CID 4114055
methyl 4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)benzoate
CID 125467449
2-[4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]acetic acid
CID 45116515
fluoro 2,2-dimethyl-3-[4-[4-[(E)-pent-2-en-2-yl]phenyl]sulfanylphenyl]propanoate
CID 143136909
dicesium;ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate;ethyl 3-[4-(4-acetylphenyl)sulfonylphenyl]-2,2-dimethylpropanoate;ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate;ethyl 2,2-dimethyl-3-[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propanoate;1-(4-fluorophenyl)ethanone;hydride;oxido formate
CID 157273654
ethyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate
CID 19957550
1-[4-(4-acetylphenyl)sulfanylphenyl]ethanone
CID 520243
ethyl 2,2-dimethyl-3-thiophen-3-ylpropanoate
CID 176838352
1-[4-(2,2-dimethylpropyl)phenyl]ethanone
CID 20645073
1-[4-[4-(2-methylpropyl)phenyl]sulfanylphenyl]ethanone
CID 57238038
ethyl 4-(4-hydroxyphenyl)sulfanylbenzoate
CID 91879838
ethyl 3-(3-ethylphenyl)-2,2-dimethylpropanoate
CID 129262497

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate?
The IUPAC name of ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate (CID 59753140) is ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate?
The canonical SMILES for ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)Cc1ccc(Sc2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate?
The InChIKey is FHHXNYFFPNXWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3S/c1-5-24-20(23)21(3,4)14-16-6-10-18(11-7-16)25-19-12-8-17(9-13-19)15(2)22/h6-13H,5,14H2,1-4H3.
What are the key properties of ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate?
ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate has a molecular weight of 356.49 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 59753140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).