ethyl 3-sulfanyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]propanoate

C10H9F4NO3S — CID 21198258

IUPACethyl 3-sulfanyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]propanoate
SMILESCCOC(=O)C(CS)Oc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C10H9F4NO3S/c1-2-17-10(16)4(3-19)18-7-5(11)8(13)15-9(14)6(7)12/h4,19H,2-3H2,1H3
InChIKeyUILFZZYGTBBSAQ-UHFFFAOYSA-N
MW299.25 g/mol
LogP1.88
Rot. Bonds5

About ethyl 3-sulfanyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]propanoate

ethyl 3-sulfanyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]propanoate (PubChem CID 21198258) has the molecular formula C10H9F4NO3S and a molecular weight of 299.25 g/mol. Its IUPAC name is ethyl 3-sulfanyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]propanoate.

Molecular Properties

Compound Nameethyl 3-sulfanyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]propanoate
PubChem CID21198258
Molecular FormulaC10H9F4NO3S
Molecular Weight299.25 g/mol
Exact Mass299.02
IUPAC Nameethyl 3-sulfanyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]propanoate
SMILESCCOC(=O)C(CS)Oc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C10H9F4NO3S/c1-2-17-10(16)4(3-19)18-7-5(11)8(13)15-9(14)6(7)12/h4,19H,2-3H2,1H3
InChIKeyUILFZZYGTBBSAQ-UHFFFAOYSA-N
XLogP1.88
TPSA48.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethyl 3-sulfanyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-sulfanyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]propanoate?
The IUPAC name of ethyl 3-sulfanyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]propanoate (CID 21198258) is ethyl 3-sulfanyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]propanoate.
What is the SMILES notation for ethyl 3-sulfanyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]propanoate?
The canonical SMILES for ethyl 3-sulfanyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]propanoate is CCOC(=O)C(CS)Oc1c(F)c(F)nc(F)c1F.
What is the InChIKey of ethyl 3-sulfanyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]propanoate?
The InChIKey is UILFZZYGTBBSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4NO3S/c1-2-17-10(16)4(3-19)18-7-5(11)8(13)15-9(14)6(7)12/h4,19H,2-3H2,1H3.
What are the key properties of ethyl 3-sulfanyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]propanoate?
ethyl 3-sulfanyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]propanoate has a molecular weight of 299.25 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-sulfanyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]propanoate is sourced from PubChem (CID 21198258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).