O-ethyl 3-(trifluoromethyl)but-3-enethioate

C7H9F3OS — CID 88654075

IUPACO-ethyl 3-(trifluoromethyl)but-3-enethioate
SMILESC=C(CC(=S)OCC)C(F)(F)F
InChIInChI=1S/C7H9F3OS/c1-3-11-6(12)4-5(2)7(8,9)10/h2-4H2,1H3
InChIKeyZOVQPVCUVTVHLW-UHFFFAOYSA-N
MW198.21 g/mol
LogP2.86
Rot. Bonds3

About O-ethyl 3-(trifluoromethyl)but-3-enethioate

O-ethyl 3-(trifluoromethyl)but-3-enethioate (PubChem CID 88654075) has the molecular formula C7H9F3OS and a molecular weight of 198.21 g/mol. Its IUPAC name is O-ethyl 3-(trifluoromethyl)but-3-enethioate.

Molecular Properties

Compound NameO-ethyl 3-(trifluoromethyl)but-3-enethioate
PubChem CID88654075
Molecular FormulaC7H9F3OS
Molecular Weight198.21 g/mol
Exact Mass198.03
IUPAC NameO-ethyl 3-(trifluoromethyl)but-3-enethioate
SMILESC=C(CC(=S)OCC)C(F)(F)F
InChIInChI=1S/C7H9F3OS/c1-3-11-6(12)4-5(2)7(8,9)10/h2-4H2,1H3
InChIKeyZOVQPVCUVTVHLW-UHFFFAOYSA-N
XLogP2.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.21
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl 3-(trifluoromethyl)but-3-enethioate?
The IUPAC name of O-ethyl 3-(trifluoromethyl)but-3-enethioate (CID 88654075) is O-ethyl 3-(trifluoromethyl)but-3-enethioate.
What is the SMILES notation for O-ethyl 3-(trifluoromethyl)but-3-enethioate?
The canonical SMILES for O-ethyl 3-(trifluoromethyl)but-3-enethioate is C=C(CC(=S)OCC)C(F)(F)F.
What is the InChIKey of O-ethyl 3-(trifluoromethyl)but-3-enethioate?
The InChIKey is ZOVQPVCUVTVHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3OS/c1-3-11-6(12)4-5(2)7(8,9)10/h2-4H2,1H3.
What are the key properties of O-ethyl 3-(trifluoromethyl)but-3-enethioate?
O-ethyl 3-(trifluoromethyl)but-3-enethioate has a molecular weight of 198.21 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 3-(trifluoromethyl)but-3-enethioate is sourced from PubChem (CID 88654075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).