ethyl 2-cyano-3-[2-(dicyanomethylidene)-4,6,6-trimethylcyclohex-3-en-1-yl]-3-methylsulfanylprop-2-enoate

C19H21N3O2S — CID 74895534

IUPACethyl 2-cyano-3-[2-(dicyanomethylidene)-4,6,6-trimethylcyclohex-3-en-1-yl]-3-methylsulfanylprop-2-enoate
SMILESCCOC(=O)C(C#N)=C(SC)C1C(=C(C#N)C#N)C=C(C)CC1(C)C
InChIInChI=1S/C19H21N3O2S/c1-6-24-18(23)15(11-22)17(25-5)16-14(13(9-20)10-21)7-12(2)8-19(16,3)4/h7,16H,6,8H2,1-5H3
InChIKeyZBGMXOQSMQVNMG-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.03
Rot. Bonds4

About ethyl 2-cyano-3-[2-(dicyanomethylidene)-4,6,6-trimethylcyclohex-3-en-1-yl]-3-methylsulfanylprop-2-enoate

ethyl 2-cyano-3-[2-(dicyanomethylidene)-4,6,6-trimethylcyclohex-3-en-1-yl]-3-methylsulfanylprop-2-enoate (PubChem CID 74895534) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is ethyl 2-cyano-3-[2-(dicyanomethylidene)-4,6,6-trimethylcyclohex-3-en-1-yl]-3-methylsulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[2-(dicyanomethylidene)-4,6,6-trimethylcyclohex-3-en-1-yl]-3-methylsulfanylprop-2-enoate
PubChem CID74895534
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Nameethyl 2-cyano-3-[2-(dicyanomethylidene)-4,6,6-trimethylcyclohex-3-en-1-yl]-3-methylsulfanylprop-2-enoate
SMILESCCOC(=O)C(C#N)=C(SC)C1C(=C(C#N)C#N)C=C(C)CC1(C)C
InChIInChI=1S/C19H21N3O2S/c1-6-24-18(23)15(11-22)17(25-5)16-14(13(9-20)10-21)7-12(2)8-19(16,3)4/h7,16H,6,8H2,1-5H3
InChIKeyZBGMXOQSMQVNMG-UHFFFAOYSA-N
XLogP4.03
TPSA97.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.03
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'}

Analyze ethyl 2-cyano-3-[2-(dicyanomethylidene)-4,6,6-trimethylcyclohex-3-en-1-yl]-3-methylsulfanylprop-2-enoate with MolForge

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Related Compounds

ethyl (Z)-2-cyano-3-[(1R)-2-(dicyanomethylidene)-4,6,6-trimethylcyclohex-3-en-1-yl]-3-methylsulfanylprop-2-enoate
CID 94855179
methyl (Z)-2-cyano-3-[(1R,2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-4,6,6-trimethylcyclohex-3-en-1-yl]-3-methylsulfanylprop-2-enoate
CID 27276428
ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate
CID 43835130
ethyl 2-cyano-3,3-dicyclopropylprop-2-enoate
CID 21305
ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclooctyl]-3-methylsulfanylprop-2-enoate
CID 43835125
CID 159853173
CID 159853173
methyl (E)-2-cyano-3-[(1S,2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate
CID 27276429
ethyl 3-cyano-3-methylsulfanyl-2-sulfanylprop-2-enoate
CID 71410896
ethyl (Z)-3-(3-aminophenoxy)-2-cyano-3-methylsulfanylprop-2-enoate
CID 95929289
diethyl 2-cyano-3-hydroxybut-2-enedioate
CID 72531814
ethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate
CID 14173175
methyl (Z)-2-cyano-4-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]-3-methylsulfanylbut-2-enoate
CID 6391234

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[2-(dicyanomethylidene)-4,6,6-trimethylcyclohex-3-en-1-yl]-3-methylsulfanylprop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-[2-(dicyanomethylidene)-4,6,6-trimethylcyclohex-3-en-1-yl]-3-methylsulfanylprop-2-enoate (CID 74895534) is ethyl 2-cyano-3-[2-(dicyanomethylidene)-4,6,6-trimethylcyclohex-3-en-1-yl]-3-methylsulfanylprop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-[2-(dicyanomethylidene)-4,6,6-trimethylcyclohex-3-en-1-yl]-3-methylsulfanylprop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-[2-(dicyanomethylidene)-4,6,6-trimethylcyclohex-3-en-1-yl]-3-methylsulfanylprop-2-enoate is CCOC(=O)C(C#N)=C(SC)C1C(=C(C#N)C#N)C=C(C)CC1(C)C.
What is the InChIKey of ethyl 2-cyano-3-[2-(dicyanomethylidene)-4,6,6-trimethylcyclohex-3-en-1-yl]-3-methylsulfanylprop-2-enoate?
The InChIKey is ZBGMXOQSMQVNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-6-24-18(23)15(11-22)17(25-5)16-14(13(9-20)10-21)7-12(2)8-19(16,3)4/h7,16H,6,8H2,1-5H3.
What are the key properties of ethyl 2-cyano-3-[2-(dicyanomethylidene)-4,6,6-trimethylcyclohex-3-en-1-yl]-3-methylsulfanylprop-2-enoate?
ethyl 2-cyano-3-[2-(dicyanomethylidene)-4,6,6-trimethylcyclohex-3-en-1-yl]-3-methylsulfanylprop-2-enoate has a molecular weight of 355.46 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-[2-(dicyanomethylidene)-4,6,6-trimethylcyclohex-3-en-1-yl]-3-methylsulfanylprop-2-enoate is sourced from PubChem (CID 74895534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).