methyl (Z)-2-cyano-4-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]-3-methylsulfanylbut-2-enoate

C18H19N3O2S — CID 6391234

IUPACmethyl (Z)-2-cyano-4-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]-3-methylsulfanylbut-2-enoate
SMILESCOC(=O)/C(C#N)=C(/CC1=CC(=C(C#N)C#N)CC(C)(C)C1)SC
InChIInChI=1S/C18H19N3O2S/c1-18(2)7-12(5-13(8-18)14(9-19)10-20)6-16(24-4)15(11-21)17(22)23-3/h5H,6-8H2,1-4H3/b16-15-
InChIKeyWNFPYJQHTHMSGC-NXVVXOECSA-N
MW341.44 g/mol
LogP3.78
Rot. Bonds4

About methyl (Z)-2-cyano-4-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]-3-methylsulfanylbut-2-enoate

methyl (Z)-2-cyano-4-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]-3-methylsulfanylbut-2-enoate (PubChem CID 6391234) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is methyl (Z)-2-cyano-4-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]-3-methylsulfanylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-cyano-4-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]-3-methylsulfanylbut-2-enoate
PubChem CID6391234
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Namemethyl (Z)-2-cyano-4-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]-3-methylsulfanylbut-2-enoate
SMILESCOC(=O)/C(C#N)=C(/CC1=CC(=C(C#N)C#N)CC(C)(C)C1)SC
InChIInChI=1S/C18H19N3O2S/c1-18(2)7-12(5-13(8-18)14(9-19)10-20)6-16(24-4)15(11-21)17(22)23-3/h5H,6-8H2,1-4H3/b16-15-
InChIKeyWNFPYJQHTHMSGC-NXVVXOECSA-N
XLogP3.78
TPSA97.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.78
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-cyano-4-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]-3-methylsulfanylbut-2-enoate?
The IUPAC name of methyl (Z)-2-cyano-4-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]-3-methylsulfanylbut-2-enoate (CID 6391234) is methyl (Z)-2-cyano-4-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]-3-methylsulfanylbut-2-enoate.
What is the SMILES notation for methyl (Z)-2-cyano-4-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]-3-methylsulfanylbut-2-enoate?
The canonical SMILES for methyl (Z)-2-cyano-4-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]-3-methylsulfanylbut-2-enoate is COC(=O)/C(C#N)=C(/CC1=CC(=C(C#N)C#N)CC(C)(C)C1)SC.
What is the InChIKey of methyl (Z)-2-cyano-4-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]-3-methylsulfanylbut-2-enoate?
The InChIKey is WNFPYJQHTHMSGC-NXVVXOECSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-18(2)7-12(5-13(8-18)14(9-19)10-20)6-16(24-4)15(11-21)17(22)23-3/h5H,6-8H2,1-4H3/b16-15-.
What are the key properties of methyl (Z)-2-cyano-4-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]-3-methylsulfanylbut-2-enoate?
methyl (Z)-2-cyano-4-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]-3-methylsulfanylbut-2-enoate has a molecular weight of 341.44 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-cyano-4-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]-3-methylsulfanylbut-2-enoate is sourced from PubChem (CID 6391234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).