ethyl 3-cyano-2-(difluoromethyl)-4-sulfanylbenzoate

C11H9F2NO2S — CID 134643710

IUPACethyl 3-cyano-2-(difluoromethyl)-4-sulfanylbenzoate
SMILESCCOC(=O)c1ccc(S)c(C#N)c1C(F)F
InChIInChI=1S/C11H9F2NO2S/c1-2-16-11(15)6-3-4-8(17)7(5-14)9(6)10(12)13/h3-4,10,17H,2H2,1H3
InChIKeySCFOQNJOSVYZJD-UHFFFAOYSA-N
MW257.26 g/mol
LogP2.96
Rot. Bonds3

About ethyl 3-cyano-2-(difluoromethyl)-4-sulfanylbenzoate

ethyl 3-cyano-2-(difluoromethyl)-4-sulfanylbenzoate (PubChem CID 134643710) has the molecular formula C11H9F2NO2S and a molecular weight of 257.26 g/mol. Its IUPAC name is ethyl 3-cyano-2-(difluoromethyl)-4-sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 3-cyano-2-(difluoromethyl)-4-sulfanylbenzoate
PubChem CID134643710
Molecular FormulaC11H9F2NO2S
Molecular Weight257.26 g/mol
Exact Mass257.03
IUPAC Nameethyl 3-cyano-2-(difluoromethyl)-4-sulfanylbenzoate
SMILESCCOC(=O)c1ccc(S)c(C#N)c1C(F)F
InChIInChI=1S/C11H9F2NO2S/c1-2-16-11(15)6-3-4-8(17)7(5-14)9(6)10(12)13/h3-4,10,17H,2H2,1H3
InChIKeySCFOQNJOSVYZJD-UHFFFAOYSA-N
XLogP2.96
TPSA50.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 52.96
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-3-fluoro-4-sulfanylbenzoate
CID 134641661
ethyl 4-cyano-2-(difluoromethyl)-3-hydroxybenzoate
CID 134644856
ethyl 2-cyano-4-sulfanyl-3-(trifluoromethyl)benzoate
CID 134643325
ethyl 2-cyano-4-(difluoromethyl)-3-iodobenzoate
CID 134642291
ethyl 2-bromo-4-cyano-3-(difluoromethyl)benzoate
CID 134650269
ethyl 3-cyano-4-(difluoromethyl)-2-iodobenzoate
CID 134641722
ethyl 2-cyano-6-hydroxy-3-sulfanylbenzoate
CID 134641603
ethyl 2-cyano-6-ethyl-3-sulfanylbenzoate
CID 134614909
ethyl 3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoate
CID 134651181
ethyl 5-chloro-2-cyano-3-sulfanylbenzoate
CID 134650984
ethyl 3-bromo-2-cyano-4-fluorobenzoate
CID 131412018
ethyl 3-cyano-2-(difluoromethyl)pyridine-4-carboxylate
CID 133097606

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-(difluoromethyl)-4-sulfanylbenzoate?
The IUPAC name of ethyl 3-cyano-2-(difluoromethyl)-4-sulfanylbenzoate (CID 134643710) is ethyl 3-cyano-2-(difluoromethyl)-4-sulfanylbenzoate.
What is the SMILES notation for ethyl 3-cyano-2-(difluoromethyl)-4-sulfanylbenzoate?
The canonical SMILES for ethyl 3-cyano-2-(difluoromethyl)-4-sulfanylbenzoate is CCOC(=O)c1ccc(S)c(C#N)c1C(F)F.
What is the InChIKey of ethyl 3-cyano-2-(difluoromethyl)-4-sulfanylbenzoate?
The InChIKey is SCFOQNJOSVYZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO2S/c1-2-16-11(15)6-3-4-8(17)7(5-14)9(6)10(12)13/h3-4,10,17H,2H2,1H3.
What are the key properties of ethyl 3-cyano-2-(difluoromethyl)-4-sulfanylbenzoate?
ethyl 3-cyano-2-(difluoromethyl)-4-sulfanylbenzoate has a molecular weight of 257.26 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-(difluoromethyl)-4-sulfanylbenzoate is sourced from PubChem (CID 134643710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).