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

C11H9ClFNO2S2 — CID 22073024

IUPACethyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate
SMILESCCOC(=O)CSc1cc(N=C=S)c(F)cc1Cl
InChIInChI=1S/C11H9ClFNO2S2/c1-2-16-11(15)5-18-10-4-9(14-6-17)8(13)3-7(10)12/h3-4H,2,5H2,1H3
InChIKeyHYHQZGRLTLEHMW-UHFFFAOYSA-N
MW305.78 g/mol
LogP3.87
Rot. Bonds5

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

ethyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate (PubChem CID 22073024) has the molecular formula C11H9ClFNO2S2 and a molecular weight of 305.78 g/mol. Its IUPAC name is ethyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate
PubChem CID22073024
Molecular FormulaC11H9ClFNO2S2
Molecular Weight305.78 g/mol
Exact Mass304.97
IUPAC Nameethyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate
SMILESCCOC(=O)CSc1cc(N=C=S)c(F)cc1Cl
InChIInChI=1S/C11H9ClFNO2S2/c1-2-16-11(15)5-18-10-4-9(14-6-17)8(13)3-7(10)12/h3-4H,2,5H2,1H3
InChIKeyHYHQZGRLTLEHMW-UHFFFAOYSA-N
XLogP3.87
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate?
The IUPAC name of ethyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate (CID 22073024) is ethyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate?
The canonical SMILES for ethyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate is CCOC(=O)CSc1cc(N=C=S)c(F)cc1Cl.
What is the InChIKey of ethyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate?
The InChIKey is HYHQZGRLTLEHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNO2S2/c1-2-16-11(15)5-18-10-4-9(14-6-17)8(13)3-7(10)12/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate?
ethyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate has a molecular weight of 305.78 g/mol, XLogP of 3.87, 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-isothiocyanatophenyl)sulfanylacetate is sourced from PubChem (CID 22073024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).