methyl (E)-2-cyano-3-[(1R,2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate

C16H18N2O4S — CID 51682642

IUPACmethyl (E)-2-cyano-3-[(1R,2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate
SMILESCOC(=O)/C(C#N)=C1\CCCC[C@H]1/C(SC)=C(/C#N)C(=O)OC
InChIInChI=1S/C16H18N2O4S/c1-21-15(19)12(8-17)10-6-4-5-7-11(10)14(23-3)13(9-18)16(20)22-2/h11H,4-7H2,1-3H3/b12-10+,14-13+/t11-/m1/s1
InChIKeyWHIRJRPPYCTMHP-GQNWZYKASA-N
MW334.40 g/mol
LogP2.48
Rot. Bonds4

About methyl (E)-2-cyano-3-[(1R,2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate

methyl (E)-2-cyano-3-[(1R,2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate (PubChem CID 51682642) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-[(1R,2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-[(1R,2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate
PubChem CID51682642
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Namemethyl (E)-2-cyano-3-[(1R,2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate
SMILESCOC(=O)/C(C#N)=C1\CCCC[C@H]1/C(SC)=C(/C#N)C(=O)OC
InChIInChI=1S/C16H18N2O4S/c1-21-15(19)12(8-17)10-6-4-5-7-11(10)14(23-3)13(9-18)16(20)22-2/h11H,4-7H2,1-3H3/b12-10+,14-13+/t11-/m1/s1
InChIKeyWHIRJRPPYCTMHP-GQNWZYKASA-N
XLogP2.48
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (E)-2-cyano-3-[(1R,2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-[(1R,2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate (CID 51682642) is methyl (E)-2-cyano-3-[(1R,2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-[(1R,2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-[(1R,2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate is COC(=O)/C(C#N)=C1\CCCC[C@H]1/C(SC)=C(/C#N)C(=O)OC.
What is the InChIKey of methyl (E)-2-cyano-3-[(1R,2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate?
The InChIKey is WHIRJRPPYCTMHP-GQNWZYKASA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-21-15(19)12(8-17)10-6-4-5-7-11(10)14(23-3)13(9-18)16(20)22-2/h11H,4-7H2,1-3H3/b12-10+,14-13+/t11-/m1/s1.
What are the key properties of methyl (E)-2-cyano-3-[(1R,2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate?
methyl (E)-2-cyano-3-[(1R,2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate has a molecular weight of 334.40 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-[(1R,2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate is sourced from PubChem (CID 51682642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).