methyl 2-fluoro-2-(2-methylsulfanylphenyl)propanoate

C11H13FO2S — CID 105485565

IUPACmethyl 2-fluoro-2-(2-methylsulfanylphenyl)propanoate
SMILESCOC(=O)C(C)(F)c1ccccc1SC
InChIInChI=1S/C11H13FO2S/c1-11(12,10(13)14-2)8-6-4-5-7-9(8)15-3/h4-7H,1-3H3
InChIKeyHSGSLJKXTMTRQT-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.77
Rot. Bonds3

About methyl 2-fluoro-2-(2-methylsulfanylphenyl)propanoate

methyl 2-fluoro-2-(2-methylsulfanylphenyl)propanoate (PubChem CID 105485565) has the molecular formula C11H13FO2S and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 2-fluoro-2-(2-methylsulfanylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-fluoro-2-(2-methylsulfanylphenyl)propanoate
PubChem CID105485565
Molecular FormulaC11H13FO2S
Molecular Weight228.29 g/mol
Exact Mass228.06
IUPAC Namemethyl 2-fluoro-2-(2-methylsulfanylphenyl)propanoate
SMILESCOC(=O)C(C)(F)c1ccccc1SC
InChIInChI=1S/C11H13FO2S/c1-11(12,10(13)14-2)8-6-4-5-7-9(8)15-3/h4-7H,1-3H3
InChIKeyHSGSLJKXTMTRQT-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-methylsulfanyl-6-(trifluoromethyl)benzoate
CID 91880964
1,1,1,3,3,3-hexafluoro-2-(2-methylsulfanylphenyl)propan-2-ol
CID 71761886
methyl 2-(2,4-dimethylphenyl)-2-fluoropropanoate
CID 105464025
methyl 2-(2-methylsulfanylphenyl)-2-oxoacetate
CID 14145191
methyl 2-amino-3,3-difluoro-3-(2-fluorophenyl)propanoate
CID 105492147
methyl 2-(2-acetylphenyl)-2-methylpropanoate
CID 10608941
methyl 2-(2-fluorophenyl)-2-(propylamino)propanoate
CID 60796122
methyl 2-(2-fluorophenyl)-2-(prop-2-ynylamino)propanoate
CID 62367199
methyl 2-(2-fluorophenyl)-2-(4-methylanilino)propanoate
CID 60991205
(2S)-2-amino-2-(2-methylsulfanylphenyl)propan-1-ol
CID 55276084
methyl 2,2-bis(2,3-difluorophenyl)-2-hydroxyacetate
CID 22574219
methyl 2-fluoro-2,2-diphenylacetate
CID 13222568

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-2-(2-methylsulfanylphenyl)propanoate?
The IUPAC name of methyl 2-fluoro-2-(2-methylsulfanylphenyl)propanoate (CID 105485565) is methyl 2-fluoro-2-(2-methylsulfanylphenyl)propanoate.
What is the SMILES notation for methyl 2-fluoro-2-(2-methylsulfanylphenyl)propanoate?
The canonical SMILES for methyl 2-fluoro-2-(2-methylsulfanylphenyl)propanoate is COC(=O)C(C)(F)c1ccccc1SC.
What is the InChIKey of methyl 2-fluoro-2-(2-methylsulfanylphenyl)propanoate?
The InChIKey is HSGSLJKXTMTRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2S/c1-11(12,10(13)14-2)8-6-4-5-7-9(8)15-3/h4-7H,1-3H3.
What are the key properties of methyl 2-fluoro-2-(2-methylsulfanylphenyl)propanoate?
methyl 2-fluoro-2-(2-methylsulfanylphenyl)propanoate has a molecular weight of 228.29 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-2-(2-methylsulfanylphenyl)propanoate is sourced from PubChem (CID 105485565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).