tert-butyl 2-phenyl-2-(trifluoromethylsulfanyl)pent-4-enoate

C16H19F3O2S — CID 126961887

IUPACtert-butyl 2-phenyl-2-(trifluoromethylsulfanyl)pent-4-enoate
SMILESC=CCC(SC(F)(F)F)(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H19F3O2S/c1-5-11-15(22-16(17,18)19,12-9-7-6-8-10-12)13(20)21-14(2,3)4/h5-10H,1,11H2,2-4H3
InChIKeyKWCYPTCFBGSBCN-UHFFFAOYSA-N
MW332.39 g/mol
LogP5.05
Rot. Bonds5

About tert-butyl 2-phenyl-2-(trifluoromethylsulfanyl)pent-4-enoate

tert-butyl 2-phenyl-2-(trifluoromethylsulfanyl)pent-4-enoate (PubChem CID 126961887) has the molecular formula C16H19F3O2S and a molecular weight of 332.39 g/mol. Its IUPAC name is tert-butyl 2-phenyl-2-(trifluoromethylsulfanyl)pent-4-enoate.

Molecular Properties

Compound Nametert-butyl 2-phenyl-2-(trifluoromethylsulfanyl)pent-4-enoate
PubChem CID126961887
Molecular FormulaC16H19F3O2S
Molecular Weight332.39 g/mol
Exact Mass332.11
IUPAC Nametert-butyl 2-phenyl-2-(trifluoromethylsulfanyl)pent-4-enoate
SMILESC=CCC(SC(F)(F)F)(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H19F3O2S/c1-5-11-15(22-16(17,18)19,12-9-7-6-8-10-12)13(20)21-14(2,3)4/h5-10H,1,11H2,2-4H3
InChIKeyKWCYPTCFBGSBCN-UHFFFAOYSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.39
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-(Trifluoromethylselanyl)propyl 2-[4-(2-methylpropyl)phenyl]propanoate
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tert-Butyl 2-phenylpropionate
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Tert-butyl 2-(3-fluoro-4-phenylphenyl)propanoate
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tert-Butyl (4-methylphenyl)acetate
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Methyl 2-fluoro-2-phenylpropanoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-phenyl-2-(trifluoromethylsulfanyl)pent-4-enoate?
The IUPAC name of tert-butyl 2-phenyl-2-(trifluoromethylsulfanyl)pent-4-enoate (CID 126961887) is tert-butyl 2-phenyl-2-(trifluoromethylsulfanyl)pent-4-enoate.
What is the SMILES notation for tert-butyl 2-phenyl-2-(trifluoromethylsulfanyl)pent-4-enoate?
The canonical SMILES for tert-butyl 2-phenyl-2-(trifluoromethylsulfanyl)pent-4-enoate is C=CCC(SC(F)(F)F)(C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl 2-phenyl-2-(trifluoromethylsulfanyl)pent-4-enoate?
The InChIKey is KWCYPTCFBGSBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O2S/c1-5-11-15(22-16(17,18)19,12-9-7-6-8-10-12)13(20)21-14(2,3)4/h5-10H,1,11H2,2-4H3.
What are the key properties of tert-butyl 2-phenyl-2-(trifluoromethylsulfanyl)pent-4-enoate?
tert-butyl 2-phenyl-2-(trifluoromethylsulfanyl)pent-4-enoate has a molecular weight of 332.39 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-phenyl-2-(trifluoromethylsulfanyl)pent-4-enoate is sourced from PubChem (CID 126961887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).