ethyl 2-[5-cyano-2-(difluoromethoxy)-3-sulfanylphenyl]acetate

C12H11F2NO3S — CID 134655734

IUPACethyl 2-[5-cyano-2-(difluoromethoxy)-3-sulfanylphenyl]acetate
SMILESCCOC(=O)Cc1cc(C#N)cc(S)c1OC(F)F
InChIInChI=1S/C12H11F2NO3S/c1-2-17-10(16)5-8-3-7(6-15)4-9(19)11(8)18-12(13)14/h3-4,12,19H,2,5H2,1H3
InChIKeyVXSPTGFFHBKXMG-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.55
Rot. Bonds5

About ethyl 2-[5-cyano-2-(difluoromethoxy)-3-sulfanylphenyl]acetate

ethyl 2-[5-cyano-2-(difluoromethoxy)-3-sulfanylphenyl]acetate (PubChem CID 134655734) has the molecular formula C12H11F2NO3S and a molecular weight of 287.29 g/mol. Its IUPAC name is ethyl 2-[5-cyano-2-(difluoromethoxy)-3-sulfanylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-cyano-2-(difluoromethoxy)-3-sulfanylphenyl]acetate
PubChem CID134655734
Molecular FormulaC12H11F2NO3S
Molecular Weight287.29 g/mol
Exact Mass287.04
IUPAC Nameethyl 2-[5-cyano-2-(difluoromethoxy)-3-sulfanylphenyl]acetate
SMILESCCOC(=O)Cc1cc(C#N)cc(S)c1OC(F)F
InChIInChI=1S/C12H11F2NO3S/c1-2-17-10(16)5-8-3-7(6-15)4-9(19)11(8)18-12(13)14/h3-4,12,19H,2,5H2,1H3
InChIKeyVXSPTGFFHBKXMG-UHFFFAOYSA-N
XLogP2.55
TPSA59.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(5-cyano-2-methoxy-3-sulfanylphenyl)acetate
CID 134654185
ethyl 2-(5-cyano-2-methyl-3-sulfanylphenyl)acetate
CID 134614258
ethyl 2-[5-chloro-3-cyano-2-(difluoromethoxy)phenyl]acetate
CID 134653116
ethyl 2-[4-cyano-2-(difluoromethoxy)-3-ethylphenyl]acetate
CID 134614513
ethyl 2-[2-cyano-4-(difluoromethoxy)-5-sulfanylphenyl]acetate
CID 134640416
ethyl 2-[5-cyano-2-(difluoromethyl)-3-methylphenyl]acetate
CID 134633590
ethyl 2-[5-cyano-3-(difluoromethyl)-2-hydroxyphenyl]acetate
CID 134654835
ethyl 2-[2-cyano-3-(difluoromethoxy)-4-iodophenyl]acetate
CID 134653910
ethyl 2-(5-cyano-2-fluoro-3-methylphenyl)acetate
CID 134633593
ethyl 2-[3-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate
CID 134652163
ethyl 2-[2-cyano-4-(difluoromethoxy)-3-sulfanylphenyl]acetate
CID 134640236
ethyl 2-[4-cyano-2-(difluoromethyl)-6-ethylphenyl]acetate
CID 134614501

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-cyano-2-(difluoromethoxy)-3-sulfanylphenyl]acetate?
The IUPAC name of ethyl 2-[5-cyano-2-(difluoromethoxy)-3-sulfanylphenyl]acetate (CID 134655734) is ethyl 2-[5-cyano-2-(difluoromethoxy)-3-sulfanylphenyl]acetate.
What is the SMILES notation for ethyl 2-[5-cyano-2-(difluoromethoxy)-3-sulfanylphenyl]acetate?
The canonical SMILES for ethyl 2-[5-cyano-2-(difluoromethoxy)-3-sulfanylphenyl]acetate is CCOC(=O)Cc1cc(C#N)cc(S)c1OC(F)F.
What is the InChIKey of ethyl 2-[5-cyano-2-(difluoromethoxy)-3-sulfanylphenyl]acetate?
The InChIKey is VXSPTGFFHBKXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3S/c1-2-17-10(16)5-8-3-7(6-15)4-9(19)11(8)18-12(13)14/h3-4,12,19H,2,5H2,1H3.
What are the key properties of ethyl 2-[5-cyano-2-(difluoromethoxy)-3-sulfanylphenyl]acetate?
ethyl 2-[5-cyano-2-(difluoromethoxy)-3-sulfanylphenyl]acetate has a molecular weight of 287.29 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-cyano-2-(difluoromethoxy)-3-sulfanylphenyl]acetate is sourced from PubChem (CID 134655734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).