ethyl 2-cyano-3-fluoro-4-sulfanylbenzoate

C10H8FNO2S — CID 134641661

IUPACethyl 2-cyano-3-fluoro-4-sulfanylbenzoate
SMILESCCOC(=O)c1ccc(S)c(F)c1C#N
InChIInChI=1S/C10H8FNO2S/c1-2-14-10(13)6-3-4-8(15)9(11)7(6)5-12/h3-4,15H,2H2,1H3
InChIKeyZNDVAAVOYRRIAT-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.16
Rot. Bonds2

About ethyl 2-cyano-3-fluoro-4-sulfanylbenzoate

ethyl 2-cyano-3-fluoro-4-sulfanylbenzoate (PubChem CID 134641661) has the molecular formula C10H8FNO2S and a molecular weight of 225.24 g/mol. Its IUPAC name is ethyl 2-cyano-3-fluoro-4-sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-fluoro-4-sulfanylbenzoate
PubChem CID134641661
Molecular FormulaC10H8FNO2S
Molecular Weight225.24 g/mol
Exact Mass225.03
IUPAC Nameethyl 2-cyano-3-fluoro-4-sulfanylbenzoate
SMILESCCOC(=O)c1ccc(S)c(F)c1C#N
InChIInChI=1S/C10H8FNO2S/c1-2-14-10(13)6-3-4-8(15)9(11)7(6)5-12/h3-4,15H,2H2,1H3
InChIKeyZNDVAAVOYRRIAT-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 2-cyano-4-sulfanyl-3-(trifluoromethyl)benzoate
CID 134643325
ethyl 2-cyano-3-fluoro-4-formylbenzoate
CID 134643619
ethyl 3-cyano-2-(difluoromethyl)-4-sulfanylbenzoate
CID 134643710
ethyl 3-cyano-2-fluoro-4-hydroxybenzoate
CID 131612782
ethyl 2-cyano-3-fluoro-4-(trifluoromethoxy)benzoate
CID 134641655
ethyl 3-cyano-2-fluoro-4-iodobenzoate
CID 131532626
ethyl 3-bromo-2-cyano-4-fluorobenzoate
CID 131412018
ethyl 4-cyano-3-fluoro-2-methylbenzoate
CID 134633399
ethyl 3-chloro-2-cyano-4-(trifluoromethyl)benzoate
CID 134651109
ethyl 3-cyano-2-sulfanyl-4-(trifluoromethylsulfanyl)benzoate
CID 134642169
ethyl 2-cyano-6-hydroxy-3-sulfanylbenzoate
CID 134641603
ethyl 2-cyano-6-ethyl-3-sulfanylbenzoate
CID 134614909

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-fluoro-4-sulfanylbenzoate?
The IUPAC name of ethyl 2-cyano-3-fluoro-4-sulfanylbenzoate (CID 134641661) is ethyl 2-cyano-3-fluoro-4-sulfanylbenzoate.
What is the SMILES notation for ethyl 2-cyano-3-fluoro-4-sulfanylbenzoate?
The canonical SMILES for ethyl 2-cyano-3-fluoro-4-sulfanylbenzoate is CCOC(=O)c1ccc(S)c(F)c1C#N.
What is the InChIKey of ethyl 2-cyano-3-fluoro-4-sulfanylbenzoate?
The InChIKey is ZNDVAAVOYRRIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO2S/c1-2-14-10(13)6-3-4-8(15)9(11)7(6)5-12/h3-4,15H,2H2,1H3.
What are the key properties of ethyl 2-cyano-3-fluoro-4-sulfanylbenzoate?
ethyl 2-cyano-3-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 2-cyano-3-fluoro-4-sulfanylbenzoate is sourced from PubChem (CID 134641661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).