methyl 3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoate

C12H13F3O2S — CID 134634555

IUPACmethyl 3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoate
SMILESCOC(=O)CCc1cccc(SC(F)(F)F)c1C
InChIInChI=1S/C12H13F3O2S/c1-8-9(6-7-11(16)17-2)4-3-5-10(8)18-12(13,14)15/h3-5H,6-7H2,1-2H3
InChIKeyOCBXYEFWRPFVEY-UHFFFAOYSA-N
MW278.30 g/mol
LogP3.71
Rot. Bonds4

About methyl 3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoate

methyl 3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoate (PubChem CID 134634555) has the molecular formula C12H13F3O2S and a molecular weight of 278.30 g/mol. Its IUPAC name is methyl 3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoate
PubChem CID134634555
Molecular FormulaC12H13F3O2S
Molecular Weight278.30 g/mol
Exact Mass278.06
IUPAC Namemethyl 3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoate
SMILESCOC(=O)CCc1cccc(SC(F)(F)F)c1C
InChIInChI=1S/C12H13F3O2S/c1-8-9(6-7-11(16)17-2)4-3-5-10(8)18-12(13,14)15/h3-5H,6-7H2,1-2H3
InChIKeyOCBXYEFWRPFVEY-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 135743410
methyl 3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propanoate
CID 134638610
ethane;methyl 3-(3-ethyl-2-methylphenyl)propanoate
CID 144828792
methyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 175837074
methyl 3-[2-amino-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 154593389
methyl 3-[3-methyl-2-(trifluoromethoxy)phenyl]propanoate
CID 134613854
methyl 3-(2-bromo-3-methylsulfanylphenyl)propanoate
CID 134634508
methyl 3-[2-(dimethylcarbamoylsulfanyl)phenyl]propanoate
CID 54095020
methyl 3-(3-bromo-2-hydroxyphenyl)propanoate
CID 150268670
methyl 3-(2-amino-3-ethylphenyl)propanoate
CID 138486943
2-methyl-3-(trifluoromethylsulfanyl)phenol
CID 151763665
2-bromo-1-iodo-3-(trifluoromethyl)benzene;methyl 3-[2-bromo-3-(trifluoromethyl)phenyl]propanoate
CID 157436730

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoate?
The IUPAC name of methyl 3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoate (CID 134634555) is methyl 3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoate?
The canonical SMILES for methyl 3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoate is COC(=O)CCc1cccc(SC(F)(F)F)c1C.
What is the InChIKey of methyl 3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoate?
The InChIKey is OCBXYEFWRPFVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2S/c1-8-9(6-7-11(16)17-2)4-3-5-10(8)18-12(13,14)15/h3-5H,6-7H2,1-2H3.
What are the key properties of methyl 3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoate?
methyl 3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoate has a molecular weight of 278.30 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoate is sourced from PubChem (CID 134634555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).