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

C12H13F3O2S — CID 58198653

IUPACethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O2S/c1-3-17-11(16)8(2)18-10-6-4-9(5-7-10)12(13,14)15/h4-8H,3H2,1-2H3
InChIKeyVXKVRILEXNLMBA-UHFFFAOYSA-N
MW278.30 g/mol
LogP3.75
Rot. Bonds4

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

ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpropanoate (PubChem CID 58198653) has the molecular formula C12H13F3O2S and a molecular weight of 278.30 g/mol. Its IUPAC name is ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpropanoate
PubChem CID58198653
Molecular FormulaC12H13F3O2S
Molecular Weight278.30 g/mol
Exact Mass278.06
IUPAC Nameethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O2S/c1-3-17-11(16)8(2)18-10-6-4-9(5-7-10)12(13,14)15/h4-8H,3H2,1-2H3
InChIKeyVXKVRILEXNLMBA-UHFFFAOYSA-N
XLogP3.75
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 ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpropanoate?
The IUPAC name of ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpropanoate (CID 58198653) is ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpropanoate?
The canonical SMILES for ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpropanoate is CCOC(=O)C(C)Sc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpropanoate?
The InChIKey is VXKVRILEXNLMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2S/c1-3-17-11(16)8(2)18-10-6-4-9(5-7-10)12(13,14)15/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpropanoate?
ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpropanoate has a molecular weight of 278.30 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpropanoate is sourced from PubChem (CID 58198653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).