ethyl (2E,4Z)-2-cyano-4-methyl-5-thiocyanatohepta-2,4-dienoate

C12H14N2O2S — CID 5373948

IUPACethyl (2E,4Z)-2-cyano-4-methyl-5-thiocyanatohepta-2,4-dienoate
SMILESCCOC(=O)/C(C#N)=C/C(C)=C(/CC)SC#N
InChIInChI=1S/C12H14N2O2S/c1-4-11(17-8-14)9(3)6-10(7-13)12(15)16-5-2/h6H,4-5H2,1-3H3/b10-6+,11-9-
InChIKeyQNMBUXZTKNTJQV-QCOLZXCRSA-N
MW250.32 g/mol
LogP2.90
Rot. Bonds5

About ethyl (2E,4Z)-2-cyano-4-methyl-5-thiocyanatohepta-2,4-dienoate

ethyl (2E,4Z)-2-cyano-4-methyl-5-thiocyanatohepta-2,4-dienoate (PubChem CID 5373948) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is ethyl (2E,4Z)-2-cyano-4-methyl-5-thiocyanatohepta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4Z)-2-cyano-4-methyl-5-thiocyanatohepta-2,4-dienoate
PubChem CID5373948
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Nameethyl (2E,4Z)-2-cyano-4-methyl-5-thiocyanatohepta-2,4-dienoate
SMILESCCOC(=O)/C(C#N)=C/C(C)=C(/CC)SC#N
InChIInChI=1S/C12H14N2O2S/c1-4-11(17-8-14)9(3)6-10(7-13)12(15)16-5-2/h6H,4-5H2,1-3H3/b10-6+,11-9-
InChIKeyQNMBUXZTKNTJQV-QCOLZXCRSA-N
XLogP2.90
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 68868890

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4Z)-2-cyano-4-methyl-5-thiocyanatohepta-2,4-dienoate?
The IUPAC name of ethyl (2E,4Z)-2-cyano-4-methyl-5-thiocyanatohepta-2,4-dienoate (CID 5373948) is ethyl (2E,4Z)-2-cyano-4-methyl-5-thiocyanatohepta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4Z)-2-cyano-4-methyl-5-thiocyanatohepta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4Z)-2-cyano-4-methyl-5-thiocyanatohepta-2,4-dienoate is CCOC(=O)/C(C#N)=C/C(C)=C(/CC)SC#N.
What is the InChIKey of ethyl (2E,4Z)-2-cyano-4-methyl-5-thiocyanatohepta-2,4-dienoate?
The InChIKey is QNMBUXZTKNTJQV-QCOLZXCRSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-4-11(17-8-14)9(3)6-10(7-13)12(15)16-5-2/h6H,4-5H2,1-3H3/b10-6+,11-9-.
What are the key properties of ethyl (2E,4Z)-2-cyano-4-methyl-5-thiocyanatohepta-2,4-dienoate?
ethyl (2E,4Z)-2-cyano-4-methyl-5-thiocyanatohepta-2,4-dienoate has a molecular weight of 250.32 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4Z)-2-cyano-4-methyl-5-thiocyanatohepta-2,4-dienoate is sourced from PubChem (CID 5373948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).