methyl (E)-2-cyano-3-[(1S)-2-(dicyanomethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate

C15H15N3O2S — CID 94855177

IUPACmethyl (E)-2-cyano-3-[(1S)-2-(dicyanomethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate
SMILESCOC(=O)/C(C#N)=C(/SC)[C@H]1CCCCC1=C(C#N)C#N
InChIInChI=1S/C15H15N3O2S/c1-20-15(19)13(9-18)14(21-2)12-6-4-3-5-11(12)10(7-16)8-17/h12H,3-6H2,1-2H3/b14-13+/t12-/m0/s1
InChIKeyPCJNNULWJLXCOW-FWJVZWRSSA-N
MW301.37 g/mol
LogP2.83
Rot. Bonds3

About methyl (E)-2-cyano-3-[(1S)-2-(dicyanomethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate

methyl (E)-2-cyano-3-[(1S)-2-(dicyanomethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate (PubChem CID 94855177) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-[(1S)-2-(dicyanomethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-[(1S)-2-(dicyanomethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate
PubChem CID94855177
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Namemethyl (E)-2-cyano-3-[(1S)-2-(dicyanomethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate
SMILESCOC(=O)/C(C#N)=C(/SC)[C@H]1CCCCC1=C(C#N)C#N
InChIInChI=1S/C15H15N3O2S/c1-20-15(19)13(9-18)14(21-2)12-6-4-3-5-11(12)10(7-16)8-17/h12H,3-6H2,1-2H3/b14-13+/t12-/m0/s1
InChIKeyPCJNNULWJLXCOW-FWJVZWRSSA-N
XLogP2.83
TPSA97.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.83
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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Related Compounds

methyl (E)-2-cyano-3-[(1R,2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate
CID 51682642
ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclooctyl]-3-methylsulfanylprop-2-enoate
CID 43835125
methyl (E)-2-cyano-3-[(1S,2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate
CID 27276429
ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate
CID 43835130
methyl (Z)-2-cyano-3-(cyclopropylamino)-3-methylsulfanylprop-2-enoate
CID 134112818
sodium (Z)-2-cyano-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate
CID 135051095
methyl (Z)-2-cyano-3-(cyclohexylamino)-3-(disulfanyl)prop-2-enoate
CID 58407909
methyl (E)-2-cyano-3-[2-(1-cyano-2-methoxy-2-oxoethyl)cyclohepten-1-yl]-3-methylsulfanylprop-2-enoate
CID 10545671
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylidene]propanedinitrile
CID 91697608
methyl (E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methylsulfanylprop-2-enoate
CID 10246244
methyl (Z)-2-cyano-4-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]-3-methylsulfanylbut-2-enoate
CID 6391234
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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-[(1S)-2-(dicyanomethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-[(1S)-2-(dicyanomethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate (CID 94855177) is methyl (E)-2-cyano-3-[(1S)-2-(dicyanomethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-[(1S)-2-(dicyanomethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-[(1S)-2-(dicyanomethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate is COC(=O)/C(C#N)=C(/SC)[C@H]1CCCCC1=C(C#N)C#N.
What is the InChIKey of methyl (E)-2-cyano-3-[(1S)-2-(dicyanomethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate?
The InChIKey is PCJNNULWJLXCOW-FWJVZWRSSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-20-15(19)13(9-18)14(21-2)12-6-4-3-5-11(12)10(7-16)8-17/h12H,3-6H2,1-2H3/b14-13+/t12-/m0/s1.
What are the key properties of methyl (E)-2-cyano-3-[(1S)-2-(dicyanomethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate?
methyl (E)-2-cyano-3-[(1S)-2-(dicyanomethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate has a molecular weight of 301.37 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-[(1S)-2-(dicyanomethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate is sourced from PubChem (CID 94855177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).