ethyl 4-methylsulfanyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate

C12H13F4NO3S — CID 21198380

IUPACethyl 4-methylsulfanyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate
SMILESCCOC(=O)C(CCSC)Oc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C12H13F4NO3S/c1-3-19-12(18)6(4-5-21-2)20-9-7(13)10(15)17-11(16)8(9)14/h6H,3-5H2,1-2H3
InChIKeyIZDLPZQIMZRWIW-UHFFFAOYSA-N
MW327.30 g/mol
LogP2.70
Rot. Bonds7

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

ethyl 4-methylsulfanyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate (PubChem CID 21198380) has the molecular formula C12H13F4NO3S and a molecular weight of 327.30 g/mol. Its IUPAC name is ethyl 4-methylsulfanyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate.

Molecular Properties

Compound Nameethyl 4-methylsulfanyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate
PubChem CID21198380
Molecular FormulaC12H13F4NO3S
Molecular Weight327.30 g/mol
Exact Mass327.06
IUPAC Nameethyl 4-methylsulfanyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate
SMILESCCOC(=O)C(CCSC)Oc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C12H13F4NO3S/c1-3-19-12(18)6(4-5-21-2)20-9-7(13)10(15)17-11(16)8(9)14/h6H,3-5H2,1-2H3
InChIKeyIZDLPZQIMZRWIW-UHFFFAOYSA-N
XLogP2.70
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-methylsulfanyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate 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 4-methylsulfanyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate?
The IUPAC name of ethyl 4-methylsulfanyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate (CID 21198380) is ethyl 4-methylsulfanyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate.
What is the SMILES notation for ethyl 4-methylsulfanyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate?
The canonical SMILES for ethyl 4-methylsulfanyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate is CCOC(=O)C(CCSC)Oc1c(F)c(F)nc(F)c1F.
What is the InChIKey of ethyl 4-methylsulfanyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate?
The InChIKey is IZDLPZQIMZRWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO3S/c1-3-19-12(18)6(4-5-21-2)20-9-7(13)10(15)17-11(16)8(9)14/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 4-methylsulfanyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate?
ethyl 4-methylsulfanyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate has a molecular weight of 327.30 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylsulfanyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate is sourced from PubChem (CID 21198380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).