fluoro 2,2-dimethyl-3-[4-[4-[(E)-pent-2-en-2-yl]phenyl]sulfanylphenyl]propanoate

C22H25FO2S — CID 143136909

IUPACfluoro 2,2-dimethyl-3-[4-[4-[(E)-pent-2-en-2-yl]phenyl]sulfanylphenyl]propanoate
SMILESCC/C=C(\C)c1ccc(Sc2ccc(CC(C)(C)C(=O)OF)cc2)cc1
InChIInChI=1S/C22H25FO2S/c1-5-6-16(2)18-9-13-20(14-10-18)26-19-11-7-17(8-12-19)15-22(3,4)21(24)25-23/h6-14H,5,15H2,1-4H3/b16-6+
InChIKeyFWHICSIUMFJOOD-OMCISZLKSA-N
MW372.51 g/mol
LogP6.65
Rot. Bonds7

About fluoro 2,2-dimethyl-3-[4-[4-[(E)-pent-2-en-2-yl]phenyl]sulfanylphenyl]propanoate

fluoro 2,2-dimethyl-3-[4-[4-[(E)-pent-2-en-2-yl]phenyl]sulfanylphenyl]propanoate (PubChem CID 143136909) has the molecular formula C22H25FO2S and a molecular weight of 372.51 g/mol. Its IUPAC name is fluoro 2,2-dimethyl-3-[4-[4-[(E)-pent-2-en-2-yl]phenyl]sulfanylphenyl]propanoate.

Molecular Properties

Compound Namefluoro 2,2-dimethyl-3-[4-[4-[(E)-pent-2-en-2-yl]phenyl]sulfanylphenyl]propanoate
PubChem CID143136909
Molecular FormulaC22H25FO2S
Molecular Weight372.51 g/mol
Exact Mass372.16
IUPAC Namefluoro 2,2-dimethyl-3-[4-[4-[(E)-pent-2-en-2-yl]phenyl]sulfanylphenyl]propanoate
SMILESCC/C=C(\C)c1ccc(Sc2ccc(CC(C)(C)C(=O)OF)cc2)cc1
InChIInChI=1S/C22H25FO2S/c1-5-6-16(2)18-9-13-20(14-10-18)26-19-11-7-17(8-12-19)15-22(3,4)21(24)25-23/h6-14H,5,15H2,1-4H3/b16-6+
InChIKeyFWHICSIUMFJOOD-OMCISZLKSA-N
XLogP6.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze fluoro 2,2-dimethyl-3-[4-[4-[(E)-pent-2-en-2-yl]phenyl]sulfanylphenyl]propanoate with MolForge

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Related Compounds

ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate
CID 59753140
1-[(E)-pent-2-en-2-yl]-4-(2,2,2-trifluoroethyl)benzene
CID 138652147
1-ethyl-4-pent-2-en-2-ylbenzene
CID 123446481
ethane;1-fluoro-4-[(E)-pent-2-en-2-yl]benzene
CID 142869478
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
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
1-[4-[4-(2-oxobutanoyl)phenyl]sulfanylphenyl]butane-1,2-dione
CID 150765357
1-[4-(4-acetylphenyl)sulfanylphenyl]ethanone
CID 520243
ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate
CID 4114055
4-(4-carboxyphenyl)sulfanylbenzoic acid;bis(tetraethylazanium)
CID 67856181
2-fluoro-5-pent-2-en-2-ylbenzoic acid
CID 123714934

Frequently Asked Questions

What is the IUPAC name of fluoro 2,2-dimethyl-3-[4-[4-[(E)-pent-2-en-2-yl]phenyl]sulfanylphenyl]propanoate?
The IUPAC name of fluoro 2,2-dimethyl-3-[4-[4-[(E)-pent-2-en-2-yl]phenyl]sulfanylphenyl]propanoate (CID 143136909) is fluoro 2,2-dimethyl-3-[4-[4-[(E)-pent-2-en-2-yl]phenyl]sulfanylphenyl]propanoate.
What is the SMILES notation for fluoro 2,2-dimethyl-3-[4-[4-[(E)-pent-2-en-2-yl]phenyl]sulfanylphenyl]propanoate?
The canonical SMILES for fluoro 2,2-dimethyl-3-[4-[4-[(E)-pent-2-en-2-yl]phenyl]sulfanylphenyl]propanoate is CC/C=C(\C)c1ccc(Sc2ccc(CC(C)(C)C(=O)OF)cc2)cc1.
What is the InChIKey of fluoro 2,2-dimethyl-3-[4-[4-[(E)-pent-2-en-2-yl]phenyl]sulfanylphenyl]propanoate?
The InChIKey is FWHICSIUMFJOOD-OMCISZLKSA-N. The full InChI is InChI=1S/C22H25FO2S/c1-5-6-16(2)18-9-13-20(14-10-18)26-19-11-7-17(8-12-19)15-22(3,4)21(24)25-23/h6-14H,5,15H2,1-4H3/b16-6+.
What are the key properties of fluoro 2,2-dimethyl-3-[4-[4-[(E)-pent-2-en-2-yl]phenyl]sulfanylphenyl]propanoate?
fluoro 2,2-dimethyl-3-[4-[4-[(E)-pent-2-en-2-yl]phenyl]sulfanylphenyl]propanoate has a molecular weight of 372.51 g/mol, XLogP of 6.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 2,2-dimethyl-3-[4-[4-[(E)-pent-2-en-2-yl]phenyl]sulfanylphenyl]propanoate is sourced from PubChem (CID 143136909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).