ethyl 2-[2-cyano-4-(difluoromethoxy)-3-sulfanylphenyl]acetate

C12H11F2NO3S — CID 134640236

IUPACethyl 2-[2-cyano-4-(difluoromethoxy)-3-sulfanylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC(F)F)c(S)c1C#N
InChIInChI=1S/C12H11F2NO3S/c1-2-17-10(16)5-7-3-4-9(18-12(13)14)11(19)8(7)6-15/h3-4,12,19H,2,5H2,1H3
InChIKeyBTQHPMISRIIEBG-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.55
Rot. Bonds5

About ethyl 2-[2-cyano-4-(difluoromethoxy)-3-sulfanylphenyl]acetate

ethyl 2-[2-cyano-4-(difluoromethoxy)-3-sulfanylphenyl]acetate (PubChem CID 134640236) has the molecular formula C12H11F2NO3S and a molecular weight of 287.29 g/mol. Its IUPAC name is ethyl 2-[2-cyano-4-(difluoromethoxy)-3-sulfanylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-cyano-4-(difluoromethoxy)-3-sulfanylphenyl]acetate
PubChem CID134640236
Molecular FormulaC12H11F2NO3S
Molecular Weight287.29 g/mol
Exact Mass287.04
IUPAC Nameethyl 2-[2-cyano-4-(difluoromethoxy)-3-sulfanylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC(F)F)c(S)c1C#N
InChIInChI=1S/C12H11F2NO3S/c1-2-17-10(16)5-7-3-4-9(18-12(13)14)11(19)8(7)6-15/h3-4,12,19H,2,5H2,1H3
InChIKeyBTQHPMISRIIEBG-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-[3-chloro-2-cyano-4-(difluoromethoxy)phenyl]acetate
CID 134653100
ethyl 2-[4-(aminomethyl)-2-cyano-3-sulfanylphenyl]acetate
CID 134652272
ethyl 2-[2-cyano-3-(difluoromethoxy)-4-iodophenyl]acetate
CID 134653910
ethyl 2-[3-cyano-2-sulfanyl-4-(trifluoromethoxy)phenyl]acetate
CID 134655480
ethyl 2-[2-cyano-3-(difluoromethoxy)-5-hydroxyphenyl]acetate
CID 134654612
ethyl 2-[2-cyano-3-(difluoromethoxy)-4-formylphenyl]acetate
CID 134653788
ethyl 2-[2-cyano-4-(difluoromethoxy)-5-sulfanylphenyl]acetate
CID 134640416
ethyl 2-(2-cyano-3-fluoro-4-methoxyphenyl)acetate
CID 134653984
ethyl 2-[3-cyano-2-(difluoromethyl)-4-methoxyphenyl]acetate
CID 134654817
ethyl 2-cyano-6-(difluoromethoxy)-3-(hydroxymethyl)benzoate
CID 134651598
ethyl 2-[2-cyano-3-(difluoromethyl)-4-fluorophenyl]acetate
CID 134654457
ethyl 2-[4-cyano-2-(difluoromethoxy)-3-ethylphenyl]acetate
CID 134614513

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyano-4-(difluoromethoxy)-3-sulfanylphenyl]acetate?
The IUPAC name of ethyl 2-[2-cyano-4-(difluoromethoxy)-3-sulfanylphenyl]acetate (CID 134640236) is ethyl 2-[2-cyano-4-(difluoromethoxy)-3-sulfanylphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-cyano-4-(difluoromethoxy)-3-sulfanylphenyl]acetate?
The canonical SMILES for ethyl 2-[2-cyano-4-(difluoromethoxy)-3-sulfanylphenyl]acetate is CCOC(=O)Cc1ccc(OC(F)F)c(S)c1C#N.
What is the InChIKey of ethyl 2-[2-cyano-4-(difluoromethoxy)-3-sulfanylphenyl]acetate?
The InChIKey is BTQHPMISRIIEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3S/c1-2-17-10(16)5-7-3-4-9(18-12(13)14)11(19)8(7)6-15/h3-4,12,19H,2,5H2,1H3.
What are the key properties of ethyl 2-[2-cyano-4-(difluoromethoxy)-3-sulfanylphenyl]acetate?
ethyl 2-[2-cyano-4-(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-[2-cyano-4-(difluoromethoxy)-3-sulfanylphenyl]acetate is sourced from PubChem (CID 134640236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).