ethyl 2-(2-chloro-4-fluoro-5-isocyanatophenyl)sulfanylacetate

C11H9ClFNO3S — CID 15136955

IUPACethyl 2-(2-chloro-4-fluoro-5-isocyanatophenyl)sulfanylacetate
SMILESCCOC(=O)CSc1cc(N=C=O)c(F)cc1Cl
InChIInChI=1S/C11H9ClFNO3S/c1-2-17-11(16)5-18-10-4-9(14-6-15)8(13)3-7(10)12/h3-4H,2,5H2,1H3
InChIKeyNETXKWKNEOQQFA-UHFFFAOYSA-N
MW289.72 g/mol
LogP3.10
Rot. Bonds5

About ethyl 2-(2-chloro-4-fluoro-5-isocyanatophenyl)sulfanylacetate

ethyl 2-(2-chloro-4-fluoro-5-isocyanatophenyl)sulfanylacetate (PubChem CID 15136955) has the molecular formula C11H9ClFNO3S and a molecular weight of 289.72 g/mol. Its IUPAC name is ethyl 2-(2-chloro-4-fluoro-5-isocyanatophenyl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(2-chloro-4-fluoro-5-isocyanatophenyl)sulfanylacetate
PubChem CID15136955
Molecular FormulaC11H9ClFNO3S
Molecular Weight289.72 g/mol
Exact Mass289.00
IUPAC Nameethyl 2-(2-chloro-4-fluoro-5-isocyanatophenyl)sulfanylacetate
SMILESCCOC(=O)CSc1cc(N=C=O)c(F)cc1Cl
InChIInChI=1S/C11H9ClFNO3S/c1-2-17-11(16)5-18-10-4-9(14-6-15)8(13)3-7(10)12/h3-4H,2,5H2,1H3
InChIKeyNETXKWKNEOQQFA-UHFFFAOYSA-N
XLogP3.10
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloro-4-fluoro-5-isocyanatophenyl)sulfanylacetate?
The IUPAC name of ethyl 2-(2-chloro-4-fluoro-5-isocyanatophenyl)sulfanylacetate (CID 15136955) is ethyl 2-(2-chloro-4-fluoro-5-isocyanatophenyl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(2-chloro-4-fluoro-5-isocyanatophenyl)sulfanylacetate?
The canonical SMILES for ethyl 2-(2-chloro-4-fluoro-5-isocyanatophenyl)sulfanylacetate is CCOC(=O)CSc1cc(N=C=O)c(F)cc1Cl.
What is the InChIKey of ethyl 2-(2-chloro-4-fluoro-5-isocyanatophenyl)sulfanylacetate?
The InChIKey is NETXKWKNEOQQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNO3S/c1-2-17-11(16)5-18-10-4-9(14-6-15)8(13)3-7(10)12/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-(2-chloro-4-fluoro-5-isocyanatophenyl)sulfanylacetate?
ethyl 2-(2-chloro-4-fluoro-5-isocyanatophenyl)sulfanylacetate has a molecular weight of 289.72 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloro-4-fluoro-5-isocyanatophenyl)sulfanylacetate is sourced from PubChem (CID 15136955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).