methyl (2E)-2-cyano-2-[4-(diethylamino)-3-methylthiet-2-ylidene]acetate

C12H16N2O2S — CID 134973305

IUPACmethyl (2E)-2-cyano-2-[4-(diethylamino)-3-methylthiet-2-ylidene]acetate
SMILESCCN(CC)C1=C(C)/C(=C(/C#N)C(=O)OC)S1
InChIInChI=1S/C12H16N2O2S/c1-5-14(6-2)11-8(3)10(17-11)9(7-13)12(15)16-4/h5-6H2,1-4H3/b10-9+
InChIKeyFVWJXEACLFQNMX-MDZDMXLPSA-N
MW252.34 g/mol
LogP2.26
Rot. Bonds4

About methyl (2E)-2-cyano-2-[4-(diethylamino)-3-methylthiet-2-ylidene]acetate

methyl (2E)-2-cyano-2-[4-(diethylamino)-3-methylthiet-2-ylidene]acetate (PubChem CID 134973305) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is methyl (2E)-2-cyano-2-[4-(diethylamino)-3-methylthiet-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-cyano-2-[4-(diethylamino)-3-methylthiet-2-ylidene]acetate
PubChem CID134973305
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Namemethyl (2E)-2-cyano-2-[4-(diethylamino)-3-methylthiet-2-ylidene]acetate
SMILESCCN(CC)C1=C(C)/C(=C(/C#N)C(=O)OC)S1
InChIInChI=1S/C12H16N2O2S/c1-5-14(6-2)11-8(3)10(17-11)9(7-13)12(15)16-4/h5-6H2,1-4H3/b10-9+
InChIKeyFVWJXEACLFQNMX-MDZDMXLPSA-N
XLogP2.26
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-cyano-2-[4-(diethylamino)-3-methylthiet-2-ylidene]acetate?
The IUPAC name of methyl (2E)-2-cyano-2-[4-(diethylamino)-3-methylthiet-2-ylidene]acetate (CID 134973305) is methyl (2E)-2-cyano-2-[4-(diethylamino)-3-methylthiet-2-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-cyano-2-[4-(diethylamino)-3-methylthiet-2-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-cyano-2-[4-(diethylamino)-3-methylthiet-2-ylidene]acetate is CCN(CC)C1=C(C)/C(=C(/C#N)C(=O)OC)S1.
What is the InChIKey of methyl (2E)-2-cyano-2-[4-(diethylamino)-3-methylthiet-2-ylidene]acetate?
The InChIKey is FVWJXEACLFQNMX-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-5-14(6-2)11-8(3)10(17-11)9(7-13)12(15)16-4/h5-6H2,1-4H3/b10-9+.
What are the key properties of methyl (2E)-2-cyano-2-[4-(diethylamino)-3-methylthiet-2-ylidene]acetate?
methyl (2E)-2-cyano-2-[4-(diethylamino)-3-methylthiet-2-ylidene]acetate has a molecular weight of 252.34 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-cyano-2-[4-(diethylamino)-3-methylthiet-2-ylidene]acetate is sourced from PubChem (CID 134973305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).