propyl 4-methylsulfanyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanoate

C16H17F3O3S — CID 57198329

IUPACpropyl 4-methylsulfanyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanoate
SMILESCCCOC(=O)C(=Cc1ccc(C(F)(F)F)cc1)C(=O)CSC
InChIInChI=1S/C16H17F3O3S/c1-3-8-22-15(21)13(14(20)10-23-2)9-11-4-6-12(7-5-11)16(17,18)19/h4-7,9H,3,8,10H2,1-2H3
InChIKeyABOFPUZRHHBGAZ-UHFFFAOYSA-N
MW346.37 g/mol
LogP3.97
Rot. Bonds7

About propyl 4-methylsulfanyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanoate

propyl 4-methylsulfanyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanoate (PubChem CID 57198329) has the molecular formula C16H17F3O3S and a molecular weight of 346.37 g/mol. Its IUPAC name is propyl 4-methylsulfanyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanoate.

Molecular Properties

Compound Namepropyl 4-methylsulfanyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanoate
PubChem CID57198329
Molecular FormulaC16H17F3O3S
Molecular Weight346.37 g/mol
Exact Mass346.09
IUPAC Namepropyl 4-methylsulfanyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanoate
SMILESCCCOC(=O)C(=Cc1ccc(C(F)(F)F)cc1)C(=O)CSC
InChIInChI=1S/C16H17F3O3S/c1-3-8-22-15(21)13(14(20)10-23-2)9-11-4-6-12(7-5-11)16(17,18)19/h4-7,9H,3,8,10H2,1-2H3
InChIKeyABOFPUZRHHBGAZ-UHFFFAOYSA-N
XLogP3.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 53.97
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'}

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Related Compounds

ethyl (2E,4E)-5-phenyl-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate
CID 134983298
(e)-Ethyl 2-benzylidene-4,4-difluoro-3-oxobutanoate
CID 135393636
ethyl (2Z)-2-[(4-methylphenyl)methylidene]-3-oxobutanoate
CID 5388606
ethyl (2Z,4E)-5-phenyl-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate
CID 11403770
3-[3-[4-(Trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one
CID 91251987
Ethyl 2-benzylidene-3-oxo-4,4,5,5-tetrafluoro-pentanoate
CID 129745132
tert-butyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate
CID 138974153
methyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate
CID 138974370
ethyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate
CID 138974939
Ethyl 6-(4-fluorophenyl)-4-oxo-2-phenylthiopyran-3-carboxylate
CID 164684434
Ethyl 2-acetyl-3,3-bis(benzylthio)acrylate
CID 3791082
ethyl (2Z)-2-benzylidene-4,4,4-trifluoro-3-oxobutanoate
CID 15758428

Frequently Asked Questions

What is the IUPAC name of propyl 4-methylsulfanyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanoate?
The IUPAC name of propyl 4-methylsulfanyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanoate (CID 57198329) is propyl 4-methylsulfanyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanoate.
What is the SMILES notation for propyl 4-methylsulfanyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanoate?
The canonical SMILES for propyl 4-methylsulfanyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanoate is CCCOC(=O)C(=Cc1ccc(C(F)(F)F)cc1)C(=O)CSC.
What is the InChIKey of propyl 4-methylsulfanyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanoate?
The InChIKey is ABOFPUZRHHBGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O3S/c1-3-8-22-15(21)13(14(20)10-23-2)9-11-4-6-12(7-5-11)16(17,18)19/h4-7,9H,3,8,10H2,1-2H3.
What are the key properties of propyl 4-methylsulfanyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanoate?
propyl 4-methylsulfanyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanoate has a molecular weight of 346.37 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-methylsulfanyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanoate is sourced from PubChem (CID 57198329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).