ethyl 3-ethylsulfanylcarbonyl-4,5,5,5-tetrafluoropent-3-enoate

C10H12F4O3S — CID 135040835

IUPACethyl 3-ethylsulfanylcarbonyl-4,5,5,5-tetrafluoropent-3-enoate
SMILESCCOC(=O)CC(C(=O)SCC)=C(F)C(F)(F)F
InChIInChI=1S/C10H12F4O3S/c1-3-17-7(15)5-6(9(16)18-4-2)8(11)10(12,13)14/h3-5H2,1-2H3
InChIKeyVDRKTPBJHNRXKE-UHFFFAOYSA-N
MW288.26 g/mol
LogP3.01
Rot. Bonds5

About ethyl 3-ethylsulfanylcarbonyl-4,5,5,5-tetrafluoropent-3-enoate

ethyl 3-ethylsulfanylcarbonyl-4,5,5,5-tetrafluoropent-3-enoate (PubChem CID 135040835) has the molecular formula C10H12F4O3S and a molecular weight of 288.26 g/mol. Its IUPAC name is ethyl 3-ethylsulfanylcarbonyl-4,5,5,5-tetrafluoropent-3-enoate.

Molecular Properties

Compound Nameethyl 3-ethylsulfanylcarbonyl-4,5,5,5-tetrafluoropent-3-enoate
PubChem CID135040835
Molecular FormulaC10H12F4O3S
Molecular Weight288.26 g/mol
Exact Mass288.04
IUPAC Nameethyl 3-ethylsulfanylcarbonyl-4,5,5,5-tetrafluoropent-3-enoate
SMILESCCOC(=O)CC(C(=O)SCC)=C(F)C(F)(F)F
InChIInChI=1S/C10H12F4O3S/c1-3-17-7(15)5-6(9(16)18-4-2)8(11)10(12,13)14/h3-5H2,1-2H3
InChIKeyVDRKTPBJHNRXKE-UHFFFAOYSA-N
XLogP3.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethylsulfanylcarbonyl-4,5,5,5-tetrafluoropent-3-enoate?
The IUPAC name of ethyl 3-ethylsulfanylcarbonyl-4,5,5,5-tetrafluoropent-3-enoate (CID 135040835) is ethyl 3-ethylsulfanylcarbonyl-4,5,5,5-tetrafluoropent-3-enoate.
What is the SMILES notation for ethyl 3-ethylsulfanylcarbonyl-4,5,5,5-tetrafluoropent-3-enoate?
The canonical SMILES for ethyl 3-ethylsulfanylcarbonyl-4,5,5,5-tetrafluoropent-3-enoate is CCOC(=O)CC(C(=O)SCC)=C(F)C(F)(F)F.
What is the InChIKey of ethyl 3-ethylsulfanylcarbonyl-4,5,5,5-tetrafluoropent-3-enoate?
The InChIKey is VDRKTPBJHNRXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F4O3S/c1-3-17-7(15)5-6(9(16)18-4-2)8(11)10(12,13)14/h3-5H2,1-2H3.
What are the key properties of ethyl 3-ethylsulfanylcarbonyl-4,5,5,5-tetrafluoropent-3-enoate?
ethyl 3-ethylsulfanylcarbonyl-4,5,5,5-tetrafluoropent-3-enoate has a molecular weight of 288.26 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethylsulfanylcarbonyl-4,5,5,5-tetrafluoropent-3-enoate is sourced from PubChem (CID 135040835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).