methyl 4-ethylsulfanyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate

C15H15F3O3S — CID 54406153

IUPACmethyl 4-ethylsulfanyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate
SMILESCCSCC(=O)C(=Cc1cccc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C15H15F3O3S/c1-3-22-9-13(19)12(14(20)21-2)8-10-5-4-6-11(7-10)15(16,17)18/h4-8H,3,9H2,1-2H3
InChIKeyVQUYHQFJHYGEIX-UHFFFAOYSA-N
MW332.34 g/mol
LogP3.58
Rot. Bonds6

About methyl 4-ethylsulfanyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate

methyl 4-ethylsulfanyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate (PubChem CID 54406153) has the molecular formula C15H15F3O3S and a molecular weight of 332.34 g/mol. Its IUPAC name is methyl 4-ethylsulfanyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate.

Molecular Properties

Compound Namemethyl 4-ethylsulfanyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate
PubChem CID54406153
Molecular FormulaC15H15F3O3S
Molecular Weight332.34 g/mol
Exact Mass332.07
IUPAC Namemethyl 4-ethylsulfanyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate
SMILESCCSCC(=O)C(=Cc1cccc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C15H15F3O3S/c1-3-22-9-13(19)12(14(20)21-2)8-10-5-4-6-11(7-10)15(16,17)18/h4-8H,3,9H2,1-2H3
InChIKeyVQUYHQFJHYGEIX-UHFFFAOYSA-N
XLogP3.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl 4-ethylsulfanyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate with MolForge

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Related Compounds

methyl (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 11010176
3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoic acid
CID 54484419
methyl 2-[(3-butoxyphenyl)methylidene]-4-methylsulfanyl-3-oxobutanoate
CID 54403437
methyl 2-benzylidene-3-oxopentanoate
CID 71420847
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
2-nitrooxypropyl (2E)-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate
CID 10316515
methyl 2-[[3-(trifluoromethyl)phenyl]methylideneamino]acetate
CID 101464483
1-bromo-3-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 150639885
ethyl (E)-2-diethoxyphosphoryl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5467230
1-[2-(bromomethyl)but-1-enyl]-3-(trifluoromethyl)benzene
CID 79323133
1-(3,3-diethoxy-2-nitroprop-1-enyl)-3-(trifluoromethyl)benzene
CID 159249644
methyl (2Z,4E)-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 115047717

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethylsulfanyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate?
The IUPAC name of methyl 4-ethylsulfanyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate (CID 54406153) is methyl 4-ethylsulfanyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate.
What is the SMILES notation for methyl 4-ethylsulfanyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate?
The canonical SMILES for methyl 4-ethylsulfanyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate is CCSCC(=O)C(=Cc1cccc(C(F)(F)F)c1)C(=O)OC.
What is the InChIKey of methyl 4-ethylsulfanyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate?
The InChIKey is VQUYHQFJHYGEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O3S/c1-3-22-9-13(19)12(14(20)21-2)8-10-5-4-6-11(7-10)15(16,17)18/h4-8H,3,9H2,1-2H3.
What are the key properties of methyl 4-ethylsulfanyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate?
methyl 4-ethylsulfanyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate has a molecular weight of 332.34 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethylsulfanyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate is sourced from PubChem (CID 54406153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).