ethyl 2-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylpropanoate

C13H15F3O2S — CID 58198495

IUPACethyl 2-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O2S/c1-4-18-11(17)12(2,3)19-10-7-5-9(6-8-10)13(14,15)16/h5-8H,4H2,1-3H3
InChIKeyYXCZZJHGKOKWRB-UHFFFAOYSA-N
MW292.32 g/mol
LogP4.14
Rot. Bonds4

About ethyl 2-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylpropanoate

ethyl 2-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylpropanoate (PubChem CID 58198495) has the molecular formula C13H15F3O2S and a molecular weight of 292.32 g/mol. Its IUPAC name is ethyl 2-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylpropanoate
PubChem CID58198495
Molecular FormulaC13H15F3O2S
Molecular Weight292.32 g/mol
Exact Mass292.07
IUPAC Nameethyl 2-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O2S/c1-4-18-11(17)12(2,3)19-10-7-5-9(6-8-10)13(14,15)16/h5-8H,4H2,1-3H3
InChIKeyYXCZZJHGKOKWRB-UHFFFAOYSA-N
XLogP4.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylpropanoate?
The IUPAC name of ethyl 2-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylpropanoate (CID 58198495) is ethyl 2-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 2-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylpropanoate?
The canonical SMILES for ethyl 2-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylpropanoate is CCOC(=O)C(C)(C)Sc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylpropanoate?
The InChIKey is YXCZZJHGKOKWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2S/c1-4-18-11(17)12(2,3)19-10-7-5-9(6-8-10)13(14,15)16/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 2-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylpropanoate?
ethyl 2-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylpropanoate has a molecular weight of 292.32 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylpropanoate is sourced from PubChem (CID 58198495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).