ethyl 2-[(4-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropanoate

C14H19FO2S — CID 177220599

IUPACethyl 2-[(4-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropanoate
SMILESCCOC(=O)C(C)(CSC)Cc1ccc(F)cc1
InChIInChI=1S/C14H19FO2S/c1-4-17-13(16)14(2,10-18-3)9-11-5-7-12(15)8-6-11/h5-8H,4,9-10H2,1-3H3
InChIKeyDZNHEFCZCFXZRI-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.30
Rot. Bonds6

About ethyl 2-[(4-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropanoate

ethyl 2-[(4-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropanoate (PubChem CID 177220599) has the molecular formula C14H19FO2S and a molecular weight of 270.37 g/mol. Its IUPAC name is ethyl 2-[(4-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(4-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropanoate
PubChem CID177220599
Molecular FormulaC14H19FO2S
Molecular Weight270.37 g/mol
Exact Mass270.11
IUPAC Nameethyl 2-[(4-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropanoate
SMILESCCOC(=O)C(C)(CSC)Cc1ccc(F)cc1
InChIInChI=1S/C14H19FO2S/c1-4-17-13(16)14(2,10-18-3)9-11-5-7-12(15)8-6-11/h5-8H,4,9-10H2,1-3H3
InChIKeyDZNHEFCZCFXZRI-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(4-fluorophenyl)-2-methyl-2-piperazin-1-ylpropanoate
CID 114832094
ethyl 2-benzyl-2-cyano-3-(4-fluorophenyl)propanoate
CID 175273324
2-benzyl-2-ethoxycarbonyl-4-(4-fluorophenyl)-4-oxobutanoic acid
CID 22133230
ethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate
CID 171482605
ethyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate
CID 106487035
3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 114834276
ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate
CID 4114055
ethyl 2-(3,5-difluorophenyl)-2-methyl-3-phenylpropanoate
CID 117048127
ethyl (2R)-2-amino-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate
CID 75535024
diethyl 2-(4-fluorophenyl)-2-prop-2-enylpropanedioate
CID 103973170
diethyl 2-benzyl-2-(2-fluorophenyl)propanedioate
CID 114982602
diethyl 2-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 11244970

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropanoate?
The IUPAC name of ethyl 2-[(4-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropanoate (CID 177220599) is ethyl 2-[(4-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-[(4-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropanoate?
The canonical SMILES for ethyl 2-[(4-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropanoate is CCOC(=O)C(C)(CSC)Cc1ccc(F)cc1.
What is the InChIKey of ethyl 2-[(4-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropanoate?
The InChIKey is DZNHEFCZCFXZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO2S/c1-4-17-13(16)14(2,10-18-3)9-11-5-7-12(15)8-6-11/h5-8H,4,9-10H2,1-3H3.
What are the key properties of ethyl 2-[(4-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropanoate?
ethyl 2-[(4-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropanoate has a molecular weight of 270.37 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropanoate is sourced from PubChem (CID 177220599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).