tert-butyl 2-thiophen-3-yl-2-(trifluoromethylsulfanyl)pent-4-enoate

C14H17F3O2S2 — CID 126961909

IUPACtert-butyl 2-thiophen-3-yl-2-(trifluoromethylsulfanyl)pent-4-enoate
SMILESC=CCC(SC(F)(F)F)(C(=O)OC(C)(C)C)c1ccsc1
InChIInChI=1S/C14H17F3O2S2/c1-5-7-13(21-14(15,16)17,10-6-8-20-9-10)11(18)19-12(2,3)4/h5-6,8-9H,1,7H2,2-4H3
InChIKeyPAMIMYXDHNPZNH-UHFFFAOYSA-N
MW338.42 g/mol
LogP5.11
Rot. Bonds5

About tert-butyl 2-thiophen-3-yl-2-(trifluoromethylsulfanyl)pent-4-enoate

tert-butyl 2-thiophen-3-yl-2-(trifluoromethylsulfanyl)pent-4-enoate (PubChem CID 126961909) has the molecular formula C14H17F3O2S2 and a molecular weight of 338.42 g/mol. Its IUPAC name is tert-butyl 2-thiophen-3-yl-2-(trifluoromethylsulfanyl)pent-4-enoate.

Molecular Properties

Compound Nametert-butyl 2-thiophen-3-yl-2-(trifluoromethylsulfanyl)pent-4-enoate
PubChem CID126961909
Molecular FormulaC14H17F3O2S2
Molecular Weight338.42 g/mol
Exact Mass338.06
IUPAC Nametert-butyl 2-thiophen-3-yl-2-(trifluoromethylsulfanyl)pent-4-enoate
SMILESC=CCC(SC(F)(F)F)(C(=O)OC(C)(C)C)c1ccsc1
InChIInChI=1S/C14H17F3O2S2/c1-5-7-13(21-14(15,16)17,10-6-8-20-9-10)11(18)19-12(2,3)4/h5-6,8-9H,1,7H2,2-4H3
InChIKeyPAMIMYXDHNPZNH-UHFFFAOYSA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.42
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-thiophen-3-yl-2-(trifluoromethylsulfanyl)pent-4-enoate?
The IUPAC name of tert-butyl 2-thiophen-3-yl-2-(trifluoromethylsulfanyl)pent-4-enoate (CID 126961909) is tert-butyl 2-thiophen-3-yl-2-(trifluoromethylsulfanyl)pent-4-enoate.
What is the SMILES notation for tert-butyl 2-thiophen-3-yl-2-(trifluoromethylsulfanyl)pent-4-enoate?
The canonical SMILES for tert-butyl 2-thiophen-3-yl-2-(trifluoromethylsulfanyl)pent-4-enoate is C=CCC(SC(F)(F)F)(C(=O)OC(C)(C)C)c1ccsc1.
What is the InChIKey of tert-butyl 2-thiophen-3-yl-2-(trifluoromethylsulfanyl)pent-4-enoate?
The InChIKey is PAMIMYXDHNPZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O2S2/c1-5-7-13(21-14(15,16)17,10-6-8-20-9-10)11(18)19-12(2,3)4/h5-6,8-9H,1,7H2,2-4H3.
What are the key properties of tert-butyl 2-thiophen-3-yl-2-(trifluoromethylsulfanyl)pent-4-enoate?
tert-butyl 2-thiophen-3-yl-2-(trifluoromethylsulfanyl)pent-4-enoate has a molecular weight of 338.42 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-thiophen-3-yl-2-(trifluoromethylsulfanyl)pent-4-enoate is sourced from PubChem (CID 126961909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).