ethyl 2-(4-cyano-3-fluoro-2-sulfanylphenyl)acetate

C11H10FNO2S — CID 134653983

IUPACethyl 2-(4-cyano-3-fluoro-2-sulfanylphenyl)acetate
SMILESCCOC(=O)Cc1ccc(C#N)c(F)c1S
InChIInChI=1S/C11H10FNO2S/c1-2-15-9(14)5-7-3-4-8(6-13)10(12)11(7)16/h3-4,16H,2,5H2,1H3
InChIKeyDUKIPTQAMGFLLN-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.09
Rot. Bonds3

About ethyl 2-(4-cyano-3-fluoro-2-sulfanylphenyl)acetate

ethyl 2-(4-cyano-3-fluoro-2-sulfanylphenyl)acetate (PubChem CID 134653983) has the molecular formula C11H10FNO2S and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 2-(4-cyano-3-fluoro-2-sulfanylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-cyano-3-fluoro-2-sulfanylphenyl)acetate
PubChem CID134653983
Molecular FormulaC11H10FNO2S
Molecular Weight239.27 g/mol
Exact Mass239.04
IUPAC Nameethyl 2-(4-cyano-3-fluoro-2-sulfanylphenyl)acetate
SMILESCCOC(=O)Cc1ccc(C#N)c(F)c1S
InChIInChI=1S/C11H10FNO2S/c1-2-15-9(14)5-7-3-4-8(6-13)10(12)11(7)16/h3-4,16H,2,5H2,1H3
InChIKeyDUKIPTQAMGFLLN-UHFFFAOYSA-N
XLogP2.09
TPSA50.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.09
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-(4-cyano-3-fluoro-2-methoxyphenyl)acetate
CID 134654754
ethyl 2-[3-(aminomethyl)-4-cyano-2-fluorophenyl]acetate
CID 134652048
ethyl 2-(3-cyano-2-fluorophenyl)acetate
CID 134652102
ethyl 2-[3-cyano-2-sulfanyl-4-(trifluoromethoxy)phenyl]acetate
CID 134655480
ethyl 2-(4-cyanonaphthalen-1-yl)acetate
CID 72942952
ethyl 2-(4-cyano-2,3-difluoroanilino)acetate
CID 107933408
ethyl 2-[4-(aminomethyl)-2-cyano-3-sulfanylphenyl]acetate
CID 134652272
ethyl 2-(4-cyano-2-ethyl-3-hydroxyphenyl)acetate
CID 134614494
ethyl 2-(3-cyano-2-fluoro-4-hydroxyphenyl)acetate
CID 134654362
ethyl 2-(6-cyano-2-methoxy-3-sulfanylphenyl)acetate
CID 134654186
ethyl 2-[3-cyano-5-(difluoromethyl)-2-sulfanylphenyl]acetate
CID 134654015
ethyl 2-[4-cyano-2-(difluoromethoxy)-3-ethylphenyl]acetate
CID 134614513

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyano-3-fluoro-2-sulfanylphenyl)acetate?
The IUPAC name of ethyl 2-(4-cyano-3-fluoro-2-sulfanylphenyl)acetate (CID 134653983) is ethyl 2-(4-cyano-3-fluoro-2-sulfanylphenyl)acetate.
What is the SMILES notation for ethyl 2-(4-cyano-3-fluoro-2-sulfanylphenyl)acetate?
The canonical SMILES for ethyl 2-(4-cyano-3-fluoro-2-sulfanylphenyl)acetate is CCOC(=O)Cc1ccc(C#N)c(F)c1S.
What is the InChIKey of ethyl 2-(4-cyano-3-fluoro-2-sulfanylphenyl)acetate?
The InChIKey is DUKIPTQAMGFLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2S/c1-2-15-9(14)5-7-3-4-8(6-13)10(12)11(7)16/h3-4,16H,2,5H2,1H3.
What are the key properties of ethyl 2-(4-cyano-3-fluoro-2-sulfanylphenyl)acetate?
ethyl 2-(4-cyano-3-fluoro-2-sulfanylphenyl)acetate has a molecular weight of 239.27 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyano-3-fluoro-2-sulfanylphenyl)acetate is sourced from PubChem (CID 134653983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).