methyl 2-cyanoacetate;O-methyl 2-cyano-3-methylbut-2-enethioate

C11H14N2O3S — CID 158417919

IUPACmethyl 2-cyanoacetate;O-methyl 2-cyano-3-methylbut-2-enethioate
SMILESCOC(=O)CC#N.COC(=S)C(C#N)=C(C)C
InChIInChI=1S/C7H9NOS.C4H5NO2/c1-5(2)6(4-8)7(10)9-3;1-7-4(6)2-3-5/h1-3H3;2H2,1H3
InChIKeyHACZPDBEOIDFDB-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.89
Rot. Bonds2

About methyl 2-cyanoacetate;O-methyl 2-cyano-3-methylbut-2-enethioate

methyl 2-cyanoacetate;O-methyl 2-cyano-3-methylbut-2-enethioate (PubChem CID 158417919) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is methyl 2-cyanoacetate;O-methyl 2-cyano-3-methylbut-2-enethioate.

Molecular Properties

Compound Namemethyl 2-cyanoacetate;O-methyl 2-cyano-3-methylbut-2-enethioate
PubChem CID158417919
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Namemethyl 2-cyanoacetate;O-methyl 2-cyano-3-methylbut-2-enethioate
SMILESCOC(=O)CC#N.COC(=S)C(C#N)=C(C)C
InChIInChI=1S/C7H9NOS.C4H5NO2/c1-5(2)6(4-8)7(10)9-3;1-7-4(6)2-3-5/h1-3H3;2H2,1H3
InChIKeyHACZPDBEOIDFDB-UHFFFAOYSA-N
XLogP1.89
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyanoacetate;O-methyl 2-cyano-3-methylbut-2-enethioate?
The IUPAC name of methyl 2-cyanoacetate;O-methyl 2-cyano-3-methylbut-2-enethioate (CID 158417919) is methyl 2-cyanoacetate;O-methyl 2-cyano-3-methylbut-2-enethioate.
What is the SMILES notation for methyl 2-cyanoacetate;O-methyl 2-cyano-3-methylbut-2-enethioate?
The canonical SMILES for methyl 2-cyanoacetate;O-methyl 2-cyano-3-methylbut-2-enethioate is COC(=O)CC#N.COC(=S)C(C#N)=C(C)C.
What is the InChIKey of methyl 2-cyanoacetate;O-methyl 2-cyano-3-methylbut-2-enethioate?
The InChIKey is HACZPDBEOIDFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NOS.C4H5NO2/c1-5(2)6(4-8)7(10)9-3;1-7-4(6)2-3-5/h1-3H3;2H2,1H3.
What are the key properties of methyl 2-cyanoacetate;O-methyl 2-cyano-3-methylbut-2-enethioate?
methyl 2-cyanoacetate;O-methyl 2-cyano-3-methylbut-2-enethioate has a molecular weight of 254.31 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyanoacetate;O-methyl 2-cyano-3-methylbut-2-enethioate is sourced from PubChem (CID 158417919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).