ethyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate

C13H13F3O2S — CID 138974939

IUPACethyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccccc1)CSC(F)(F)F
InChIInChI=1S/C13H13F3O2S/c1-2-18-12(17)11(9-19-13(14,15)16)8-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3/b11-8+
InChIKeyZKYJHUOKAQPGAL-DHZHZOJOSA-N
MW290.31 g/mol
LogP3.89
Rot. Bonds5

About ethyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate

ethyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate (PubChem CID 138974939) has the molecular formula C13H13F3O2S and a molecular weight of 290.31 g/mol. Its IUPAC name is ethyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate
PubChem CID138974939
Molecular FormulaC13H13F3O2S
Molecular Weight290.31 g/mol
Exact Mass290.06
IUPAC Nameethyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccccc1)CSC(F)(F)F
InChIInChI=1S/C13H13F3O2S/c1-2-18-12(17)11(9-19-13(14,15)16)8-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3/b11-8+
InChIKeyZKYJHUOKAQPGAL-DHZHZOJOSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate (CID 138974939) is ethyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate is CCOC(=O)/C(=C/c1ccccc1)CSC(F)(F)F.
What is the InChIKey of ethyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate?
The InChIKey is ZKYJHUOKAQPGAL-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H13F3O2S/c1-2-18-12(17)11(9-19-13(14,15)16)8-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3/b11-8+.
What are the key properties of ethyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate?
ethyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate has a molecular weight of 290.31 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate is sourced from PubChem (CID 138974939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).