methyl 2,6,6-tricyano-3-methylsulfanyl-5-phenylhexa-2,5-dienoate

C17H13N3O2S — CID 5177083

IUPACmethyl 2,6,6-tricyano-3-methylsulfanyl-5-phenylhexa-2,5-dienoate
SMILESCOC(=O)C(C#N)=C(CC(=C(C#N)C#N)c1ccccc1)SC
InChIInChI=1S/C17H13N3O2S/c1-22-17(21)15(11-20)16(23-2)8-14(13(9-18)10-19)12-6-4-3-5-7-12/h3-7H,8H2,1-2H3
InChIKeyUVHDBMFOTGWGEL-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.19
Rot. Bonds5

About methyl 2,6,6-tricyano-3-methylsulfanyl-5-phenylhexa-2,5-dienoate

methyl 2,6,6-tricyano-3-methylsulfanyl-5-phenylhexa-2,5-dienoate (PubChem CID 5177083) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is methyl 2,6,6-tricyano-3-methylsulfanyl-5-phenylhexa-2,5-dienoate.

Molecular Properties

Compound Namemethyl 2,6,6-tricyano-3-methylsulfanyl-5-phenylhexa-2,5-dienoate
PubChem CID5177083
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Namemethyl 2,6,6-tricyano-3-methylsulfanyl-5-phenylhexa-2,5-dienoate
SMILESCOC(=O)C(C#N)=C(CC(=C(C#N)C#N)c1ccccc1)SC
InChIInChI=1S/C17H13N3O2S/c1-22-17(21)15(11-20)16(23-2)8-14(13(9-18)10-19)12-6-4-3-5-7-12/h3-7H,8H2,1-2H3
InChIKeyUVHDBMFOTGWGEL-UHFFFAOYSA-N
XLogP3.19
TPSA97.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(4-bromophenyl)-2,6,6-tricyano-3-methylsulfanylhexa-2,5-dienoate
CID 3518283
methyl (E)-2-cyano-3-phenyl-3-(N-phenylanilino)prop-2-enoate
CID 102268748
ethyl 4,4-dicyano-3-phenylbut-3-enoate
CID 10514187
methyl (E)-2-cyano-3-methylsulfanyl-3-(2-phenylethylamino)prop-2-enoate
CID 10333674
methyl 2-cyano-3-[4-[2-[4-(2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl)phenoxy]ethoxy]phenyl]-3-phenylprop-2-enoate
CID 154121763
methyl (Z)-2-cyano-3-(ethanethioylamino)-3-phenylprop-2-enoate
CID 10039407
methyl (2E)-2,5,5-tricyano-3-[4-(dimethylamino)phenyl]-4-phenylpenta-2,4-dienoate
CID 102408903
ethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate
CID 166593676
sodium benzenecarbonothioyl-[(Z)-2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl]azanide
CID 10315457
ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate
CID 10823341
propan-2-yl (E)-2-cyano-3-phenylpent-2-enoate
CID 95004841
sodium (Z)-2-cyano-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate
CID 135051095

Frequently Asked Questions

What is the IUPAC name of methyl 2,6,6-tricyano-3-methylsulfanyl-5-phenylhexa-2,5-dienoate?
The IUPAC name of methyl 2,6,6-tricyano-3-methylsulfanyl-5-phenylhexa-2,5-dienoate (CID 5177083) is methyl 2,6,6-tricyano-3-methylsulfanyl-5-phenylhexa-2,5-dienoate.
What is the SMILES notation for methyl 2,6,6-tricyano-3-methylsulfanyl-5-phenylhexa-2,5-dienoate?
The canonical SMILES for methyl 2,6,6-tricyano-3-methylsulfanyl-5-phenylhexa-2,5-dienoate is COC(=O)C(C#N)=C(CC(=C(C#N)C#N)c1ccccc1)SC.
What is the InChIKey of methyl 2,6,6-tricyano-3-methylsulfanyl-5-phenylhexa-2,5-dienoate?
The InChIKey is UVHDBMFOTGWGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S/c1-22-17(21)15(11-20)16(23-2)8-14(13(9-18)10-19)12-6-4-3-5-7-12/h3-7H,8H2,1-2H3.
What are the key properties of methyl 2,6,6-tricyano-3-methylsulfanyl-5-phenylhexa-2,5-dienoate?
methyl 2,6,6-tricyano-3-methylsulfanyl-5-phenylhexa-2,5-dienoate has a molecular weight of 323.38 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6,6-tricyano-3-methylsulfanyl-5-phenylhexa-2,5-dienoate is sourced from PubChem (CID 5177083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).