ethyl 2-[2-cyano-4-(difluoromethoxy)-5-sulfanylphenyl]acetate

C12H11F2NO3S — CID 134640416

IUPACethyl 2-[2-cyano-4-(difluoromethoxy)-5-sulfanylphenyl]acetate
SMILESCCOC(=O)Cc1cc(S)c(OC(F)F)cc1C#N
InChIInChI=1S/C12H11F2NO3S/c1-2-17-11(16)5-7-4-10(19)9(18-12(13)14)3-8(7)6-15/h3-4,12,19H,2,5H2,1H3
InChIKeyFCDMCZDJFALPDI-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.55
Rot. Bonds5

About ethyl 2-[2-cyano-4-(difluoromethoxy)-5-sulfanylphenyl]acetate

ethyl 2-[2-cyano-4-(difluoromethoxy)-5-sulfanylphenyl]acetate (PubChem CID 134640416) has the molecular formula C12H11F2NO3S and a molecular weight of 287.29 g/mol. Its IUPAC name is ethyl 2-[2-cyano-4-(difluoromethoxy)-5-sulfanylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-cyano-4-(difluoromethoxy)-5-sulfanylphenyl]acetate
PubChem CID134640416
Molecular FormulaC12H11F2NO3S
Molecular Weight287.29 g/mol
Exact Mass287.04
IUPAC Nameethyl 2-[2-cyano-4-(difluoromethoxy)-5-sulfanylphenyl]acetate
SMILESCCOC(=O)Cc1cc(S)c(OC(F)F)cc1C#N
InChIInChI=1S/C12H11F2NO3S/c1-2-17-11(16)5-7-4-10(19)9(18-12(13)14)3-8(7)6-15/h3-4,12,19H,2,5H2,1H3
InChIKeyFCDMCZDJFALPDI-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-[2-cyano-5-(difluoromethoxy)-4-ethylphenyl]acetate
CID 134614974
ethyl 2-[5-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate
CID 134652186
ethyl 2-[4-cyano-5-(difluoromethoxy)-2-fluorophenyl]acetate
CID 134653797
ethyl 2-[5-cyano-4-(difluoromethoxy)-2-fluorophenyl]acetate
CID 134653787
ethyl 2-[4-cyano-2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653757
ethyl 2-[2-cyano-3-(difluoromethoxy)-5-hydroxyphenyl]acetate
CID 134654612
ethyl 2-[2-cyano-4-(difluoromethoxy)-3-sulfanylphenyl]acetate
CID 134640236
ethyl 2-[4-cyano-5-(difluoromethoxy)-2-formylphenyl]acetate
CID 134653807
ethyl 2-[5-cyano-2-(difluoromethoxy)-3-sulfanylphenyl]acetate
CID 134655734
ethyl 2-(4-cyano-2-methyl-5-sulfanylphenyl)acetate
CID 134614366
ethyl 2-[2-cyano-3-(difluoromethoxy)-5-nitrophenyl]acetate
CID 134653770
ethyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate
CID 134652890

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyano-4-(difluoromethoxy)-5-sulfanylphenyl]acetate?
The IUPAC name of ethyl 2-[2-cyano-4-(difluoromethoxy)-5-sulfanylphenyl]acetate (CID 134640416) is ethyl 2-[2-cyano-4-(difluoromethoxy)-5-sulfanylphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-cyano-4-(difluoromethoxy)-5-sulfanylphenyl]acetate?
The canonical SMILES for ethyl 2-[2-cyano-4-(difluoromethoxy)-5-sulfanylphenyl]acetate is CCOC(=O)Cc1cc(S)c(OC(F)F)cc1C#N.
What is the InChIKey of ethyl 2-[2-cyano-4-(difluoromethoxy)-5-sulfanylphenyl]acetate?
The InChIKey is FCDMCZDJFALPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3S/c1-2-17-11(16)5-7-4-10(19)9(18-12(13)14)3-8(7)6-15/h3-4,12,19H,2,5H2,1H3.
What are the key properties of ethyl 2-[2-cyano-4-(difluoromethoxy)-5-sulfanylphenyl]acetate?
ethyl 2-[2-cyano-4-(difluoromethoxy)-5-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-[2-cyano-4-(difluoromethoxy)-5-sulfanylphenyl]acetate is sourced from PubChem (CID 134640416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).