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

C12H11F2NO2S — CID 134654015

IUPACethyl 2-[3-cyano-5-(difluoromethyl)-2-sulfanylphenyl]acetate
SMILESCCOC(=O)Cc1cc(C(F)F)cc(C#N)c1S
InChIInChI=1S/C12H11F2NO2S/c1-2-17-10(16)5-7-3-8(12(13)14)4-9(6-15)11(7)18/h3-4,12,18H,2,5H2,1H3
InChIKeyMOGZBOXBSJCJJZ-UHFFFAOYSA-N
MW271.29 g/mol
LogP2.89
Rot. Bonds4

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

ethyl 2-[3-cyano-5-(difluoromethyl)-2-sulfanylphenyl]acetate (PubChem CID 134654015) has the molecular formula C12H11F2NO2S and a molecular weight of 271.29 g/mol. Its IUPAC name is ethyl 2-[3-cyano-5-(difluoromethyl)-2-sulfanylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-cyano-5-(difluoromethyl)-2-sulfanylphenyl]acetate
PubChem CID134654015
Molecular FormulaC12H11F2NO2S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Nameethyl 2-[3-cyano-5-(difluoromethyl)-2-sulfanylphenyl]acetate
SMILESCCOC(=O)Cc1cc(C(F)F)cc(C#N)c1S
InChIInChI=1S/C12H11F2NO2S/c1-2-17-10(16)5-7-3-8(12(13)14)4-9(6-15)11(7)18/h3-4,12,18H,2,5H2,1H3
InChIKeyMOGZBOXBSJCJJZ-UHFFFAOYSA-N
XLogP2.89
TPSA50.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 52.89
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-[2-cyano-5-(difluoromethyl)-3-ethylphenyl]acetate
CID 134614971
ethyl 2-[2-cyano-4-(difluoromethyl)-6-(hydroxymethyl)phenyl]acetate
CID 134655251
ethyl 2-[2-cyano-4-(difluoromethyl)-6-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655558
ethyl 2-[2-cyano-5-(difluoromethyl)-4-hydroxyphenyl]acetate
CID 134654491
ethyl 2-[4-cyano-2-(difluoromethyl)-5-ethylphenyl]acetate
CID 134614503
ethyl 2-[2-cyano-4-(difluoromethoxy)-5-sulfanylphenyl]acetate
CID 134640416
ethyl 2-(4-cyano-3-fluoro-2-sulfanylphenyl)acetate
CID 134653983
ethyl 2-[4-cyano-2-(difluoromethyl)-5-iodophenyl]acetate
CID 134655241
ethyl 2-[5-cyano-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 133091237
ethyl 2-(5-cyano-2-methyl-4-sulfanylphenyl)acetate
CID 134614236
ethyl 2-(4-cyano-2-methyl-5-sulfanylphenyl)acetate
CID 134614366
ethyl 2-[2-cyano-6-sulfanyl-4-(trifluoromethyl)phenyl]acetate
CID 134654176

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-cyano-5-(difluoromethyl)-2-sulfanylphenyl]acetate?
The IUPAC name of ethyl 2-[3-cyano-5-(difluoromethyl)-2-sulfanylphenyl]acetate (CID 134654015) is ethyl 2-[3-cyano-5-(difluoromethyl)-2-sulfanylphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-cyano-5-(difluoromethyl)-2-sulfanylphenyl]acetate?
The canonical SMILES for ethyl 2-[3-cyano-5-(difluoromethyl)-2-sulfanylphenyl]acetate is CCOC(=O)Cc1cc(C(F)F)cc(C#N)c1S.
What is the InChIKey of ethyl 2-[3-cyano-5-(difluoromethyl)-2-sulfanylphenyl]acetate?
The InChIKey is MOGZBOXBSJCJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO2S/c1-2-17-10(16)5-7-3-8(12(13)14)4-9(6-15)11(7)18/h3-4,12,18H,2,5H2,1H3.
What are the key properties of ethyl 2-[3-cyano-5-(difluoromethyl)-2-sulfanylphenyl]acetate?
ethyl 2-[3-cyano-5-(difluoromethyl)-2-sulfanylphenyl]acetate has a molecular weight of 271.29 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-cyano-5-(difluoromethyl)-2-sulfanylphenyl]acetate is sourced from PubChem (CID 134654015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).