methyl 2-cyano-3-(4-fluorophenyl)imino-3-methylsulfanylpropanoate

C12H11FN2O2S — CID 91309925

IUPACmethyl 2-cyano-3-(4-fluorophenyl)imino-3-methylsulfanylpropanoate
SMILESCOC(=O)C(C#N)/C(=N/c1ccc(F)cc1)SC
InChIInChI=1S/C12H11FN2O2S/c1-17-12(16)10(7-14)11(18-2)15-9-5-3-8(13)4-6-9/h3-6,10H,1-2H3/b15-11-
InChIKeyWJEHSQAHMUAZJX-PTNGSMBKSA-N
MW266.30 g/mol
LogP2.53
Rot. Bonds3

About methyl 2-cyano-3-(4-fluorophenyl)imino-3-methylsulfanylpropanoate

methyl 2-cyano-3-(4-fluorophenyl)imino-3-methylsulfanylpropanoate (PubChem CID 91309925) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 2-cyano-3-(4-fluorophenyl)imino-3-methylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-(4-fluorophenyl)imino-3-methylsulfanylpropanoate
PubChem CID91309925
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Namemethyl 2-cyano-3-(4-fluorophenyl)imino-3-methylsulfanylpropanoate
SMILESCOC(=O)C(C#N)/C(=N/c1ccc(F)cc1)SC
InChIInChI=1S/C12H11FN2O2S/c1-17-12(16)10(7-14)11(18-2)15-9-5-3-8(13)4-6-9/h3-6,10H,1-2H3/b15-11-
InChIKeyWJEHSQAHMUAZJX-PTNGSMBKSA-N
XLogP2.53
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-(4-fluorophenyl)imino-3-methylsulfanylpropanoate?
The IUPAC name of methyl 2-cyano-3-(4-fluorophenyl)imino-3-methylsulfanylpropanoate (CID 91309925) is methyl 2-cyano-3-(4-fluorophenyl)imino-3-methylsulfanylpropanoate.
What is the SMILES notation for methyl 2-cyano-3-(4-fluorophenyl)imino-3-methylsulfanylpropanoate?
The canonical SMILES for methyl 2-cyano-3-(4-fluorophenyl)imino-3-methylsulfanylpropanoate is COC(=O)C(C#N)/C(=N/c1ccc(F)cc1)SC.
What is the InChIKey of methyl 2-cyano-3-(4-fluorophenyl)imino-3-methylsulfanylpropanoate?
The InChIKey is WJEHSQAHMUAZJX-PTNGSMBKSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c1-17-12(16)10(7-14)11(18-2)15-9-5-3-8(13)4-6-9/h3-6,10H,1-2H3/b15-11-.
What are the key properties of methyl 2-cyano-3-(4-fluorophenyl)imino-3-methylsulfanylpropanoate?
methyl 2-cyano-3-(4-fluorophenyl)imino-3-methylsulfanylpropanoate has a molecular weight of 266.30 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-(4-fluorophenyl)imino-3-methylsulfanylpropanoate is sourced from PubChem (CID 91309925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).