ethyl 5-cyano-2-fluoro-4-sulfanylbenzoate

C10H8FNO2S — CID 134645254

IUPACethyl 5-cyano-2-fluoro-4-sulfanylbenzoate
SMILESCCOC(=O)c1cc(C#N)c(S)cc1F
InChIInChI=1S/C10H8FNO2S/c1-2-14-10(13)7-3-6(5-12)9(15)4-8(7)11/h3-4,15H,2H2,1H3
InChIKeyXMNJOTKXUGPYBA-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.16
Rot. Bonds2

About ethyl 5-cyano-2-fluoro-4-sulfanylbenzoate

ethyl 5-cyano-2-fluoro-4-sulfanylbenzoate (PubChem CID 134645254) has the molecular formula C10H8FNO2S and a molecular weight of 225.24 g/mol. Its IUPAC name is ethyl 5-cyano-2-fluoro-4-sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 5-cyano-2-fluoro-4-sulfanylbenzoate
PubChem CID134645254
Molecular FormulaC10H8FNO2S
Molecular Weight225.24 g/mol
Exact Mass225.03
IUPAC Nameethyl 5-cyano-2-fluoro-4-sulfanylbenzoate
SMILESCCOC(=O)c1cc(C#N)c(S)cc1F
InChIInChI=1S/C10H8FNO2S/c1-2-14-10(13)7-3-6(5-12)9(15)4-8(7)11/h3-4,15H,2H2,1H3
InChIKeyXMNJOTKXUGPYBA-UHFFFAOYSA-N
XLogP2.16
TPSA50.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate
CID 134644132
ethyl 4-cyano-2-ethyl-5-sulfanylbenzoate
CID 134614474
ethyl 2-bromo-5-cyano-4-fluorobenzoate
CID 121227696
ethyl 2-chloro-5-cyano-4-fluorobenzoate
CID 134650896
ethyl 2-cyano-4-fluoro-5-methylbenzoate
CID 172648981
ethyl 5-cyano-4-methoxy-2-sulfanylbenzoate
CID 134644789
ethyl 5-cyano-2-sulfanyl-4-(trifluoromethoxy)benzoate
CID 134643367
ethyl 5-cyano-2-(difluoromethoxy)-4-fluorobenzoate
CID 134651468
ethyl 4-cyano-6-fluoropyridine-3-carboxylate
CID 130863255
ethyl 2-amino-4-bromo-5-cyano-3-fluorobenzoate
CID 170001741
ethyl 2-cyano-5-formyl-4-sulfanylbenzoate
CID 134641656
ethyl 3,5-dicyano-2,4-dimethylbenzoate
CID 156825800

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-fluoro-4-sulfanylbenzoate?
The IUPAC name of ethyl 5-cyano-2-fluoro-4-sulfanylbenzoate (CID 134645254) is ethyl 5-cyano-2-fluoro-4-sulfanylbenzoate.
What is the SMILES notation for ethyl 5-cyano-2-fluoro-4-sulfanylbenzoate?
The canonical SMILES for ethyl 5-cyano-2-fluoro-4-sulfanylbenzoate is CCOC(=O)c1cc(C#N)c(S)cc1F.
What is the InChIKey of ethyl 5-cyano-2-fluoro-4-sulfanylbenzoate?
The InChIKey is XMNJOTKXUGPYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO2S/c1-2-14-10(13)7-3-6(5-12)9(15)4-8(7)11/h3-4,15H,2H2,1H3.
What are the key properties of ethyl 5-cyano-2-fluoro-4-sulfanylbenzoate?
ethyl 5-cyano-2-fluoro-4-sulfanylbenzoate has a molecular weight of 225.24 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-fluoro-4-sulfanylbenzoate is sourced from PubChem (CID 134645254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).