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

C16H18ClF3O2S — CID 126961892

IUPACtert-butyl 2-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate
SMILESC=CCC(SC(F)(F)F)(C(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClF3O2S/c1-5-10-15(23-16(18,19)20,13(21)22-14(2,3)4)11-6-8-12(17)9-7-11/h5-9H,1,10H2,2-4H3
InChIKeyANELSFVDBKIRBL-UHFFFAOYSA-N
MW366.83 g/mol
LogP5.71
Rot. Bonds5

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

tert-butyl 2-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate (PubChem CID 126961892) has the molecular formula C16H18ClF3O2S and a molecular weight of 366.83 g/mol. Its IUPAC name is tert-butyl 2-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate.

Molecular Properties

Compound Nametert-butyl 2-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate
PubChem CID126961892
Molecular FormulaC16H18ClF3O2S
Molecular Weight366.83 g/mol
Exact Mass366.07
IUPAC Nametert-butyl 2-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate
SMILESC=CCC(SC(F)(F)F)(C(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClF3O2S/c1-5-10-15(23-16(18,19)20,13(21)22-14(2,3)4)11-6-8-12(17)9-7-11/h5-9H,1,10H2,2-4H3
InChIKeyANELSFVDBKIRBL-UHFFFAOYSA-N
XLogP5.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.83
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate?
The IUPAC name of tert-butyl 2-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate (CID 126961892) is tert-butyl 2-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate.
What is the SMILES notation for tert-butyl 2-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate?
The canonical SMILES for tert-butyl 2-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate is C=CCC(SC(F)(F)F)(C(=O)OC(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 2-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate?
The InChIKey is ANELSFVDBKIRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3O2S/c1-5-10-15(23-16(18,19)20,13(21)22-14(2,3)4)11-6-8-12(17)9-7-11/h5-9H,1,10H2,2-4H3.
What are the key properties of tert-butyl 2-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate?
tert-butyl 2-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate has a molecular weight of 366.83 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate is sourced from PubChem (CID 126961892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).