ethyl 3-(4-methylsulfanylphenyl)-2-(trifluoromethylsulfanyl)propanoate

C13H15F3O2S2 — CID 132505528

IUPACethyl 3-(4-methylsulfanylphenyl)-2-(trifluoromethylsulfanyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(SC)cc1)SC(F)(F)F
InChIInChI=1S/C13H15F3O2S2/c1-3-18-12(17)11(20-13(14,15)16)8-9-4-6-10(19-2)7-5-9/h4-7,11H,3,8H2,1-2H3
InChIKeyOQWQPVWSTFXSEM-UHFFFAOYSA-N
MW324.39 g/mol
LogP4.14
Rot. Bonds6

About ethyl 3-(4-methylsulfanylphenyl)-2-(trifluoromethylsulfanyl)propanoate

ethyl 3-(4-methylsulfanylphenyl)-2-(trifluoromethylsulfanyl)propanoate (PubChem CID 132505528) has the molecular formula C13H15F3O2S2 and a molecular weight of 324.39 g/mol. Its IUPAC name is ethyl 3-(4-methylsulfanylphenyl)-2-(trifluoromethylsulfanyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-methylsulfanylphenyl)-2-(trifluoromethylsulfanyl)propanoate
PubChem CID132505528
Molecular FormulaC13H15F3O2S2
Molecular Weight324.39 g/mol
Exact Mass324.05
IUPAC Nameethyl 3-(4-methylsulfanylphenyl)-2-(trifluoromethylsulfanyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(SC)cc1)SC(F)(F)F
InChIInChI=1S/C13H15F3O2S2/c1-3-18-12(17)11(20-13(14,15)16)8-9-4-6-10(19-2)7-5-9/h4-7,11H,3,8H2,1-2H3
InChIKeyOQWQPVWSTFXSEM-UHFFFAOYSA-N
XLogP4.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(Methylsulfanyl)phenyl]propanoic acid
CID 3801098
Ethyl 2-benzyl-1,3-dithiane-2-carboxylate
CID 303709
Ethyl (4-(methylthio)phenyl)acetate
CID 10512649
6-(4-Methylsulfanylphenyl)hexyl 2,2-dimethylpropanoate
CID 11197601
4-(Trifluoromethylthio)phenylacetic acid
CID 2777902
4-[4-(Methylsulfanyl)phenyl]butanoic acid
CID 21916663
Methyl 2-[2-(methylsulfanyl)phenyl]acetate
CID 54558761
Ethyl 2,2-difluoro-2-(3-(methylsulfonyl)phenyl)acetate
CID 118647248
(4-Trifluoromethyl-phenylsulfanyl)-acetic acid ethyl ester
CID 58198439
Ethyl 2-fluoro-2-phenyl-2-phenylsulfanylacetate
CID 14529841
2,2-Difluoro-2-[4-(methylsulfanyl)phenyl]acetic acid
CID 84127432
2-Phenylethyl 3-(trifluoromethylsulfanyl)propanoate
CID 102158033

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylsulfanylphenyl)-2-(trifluoromethylsulfanyl)propanoate?
The IUPAC name of ethyl 3-(4-methylsulfanylphenyl)-2-(trifluoromethylsulfanyl)propanoate (CID 132505528) is ethyl 3-(4-methylsulfanylphenyl)-2-(trifluoromethylsulfanyl)propanoate.
What is the SMILES notation for ethyl 3-(4-methylsulfanylphenyl)-2-(trifluoromethylsulfanyl)propanoate?
The canonical SMILES for ethyl 3-(4-methylsulfanylphenyl)-2-(trifluoromethylsulfanyl)propanoate is CCOC(=O)C(Cc1ccc(SC)cc1)SC(F)(F)F.
What is the InChIKey of ethyl 3-(4-methylsulfanylphenyl)-2-(trifluoromethylsulfanyl)propanoate?
The InChIKey is OQWQPVWSTFXSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2S2/c1-3-18-12(17)11(20-13(14,15)16)8-9-4-6-10(19-2)7-5-9/h4-7,11H,3,8H2,1-2H3.
What are the key properties of ethyl 3-(4-methylsulfanylphenyl)-2-(trifluoromethylsulfanyl)propanoate?
ethyl 3-(4-methylsulfanylphenyl)-2-(trifluoromethylsulfanyl)propanoate has a molecular weight of 324.39 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylsulfanylphenyl)-2-(trifluoromethylsulfanyl)propanoate is sourced from PubChem (CID 132505528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).