methyl 5-(4-bromophenyl)-2,6,6-tricyano-3-methylsulfanylhexa-2,5-dienoate

C17H12BrN3O2S — CID 3518283

IUPACmethyl 5-(4-bromophenyl)-2,6,6-tricyano-3-methylsulfanylhexa-2,5-dienoate
SMILESCOC(=O)C(C#N)=C(CC(=C(C#N)C#N)c1ccc(Br)cc1)SC
InChIInChI=1S/C17H12BrN3O2S/c1-23-17(22)15(10-21)16(24-2)7-14(12(8-19)9-20)11-3-5-13(18)6-4-11/h3-6H,7H2,1-2H3
InChIKeyXXRQKXYBAAZAHB-UHFFFAOYSA-N
MW402.27 g/mol
LogP3.95
Rot. Bonds5

About methyl 5-(4-bromophenyl)-2,6,6-tricyano-3-methylsulfanylhexa-2,5-dienoate

methyl 5-(4-bromophenyl)-2,6,6-tricyano-3-methylsulfanylhexa-2,5-dienoate (PubChem CID 3518283) has the molecular formula C17H12BrN3O2S and a molecular weight of 402.27 g/mol. Its IUPAC name is methyl 5-(4-bromophenyl)-2,6,6-tricyano-3-methylsulfanylhexa-2,5-dienoate.

Molecular Properties

Compound Namemethyl 5-(4-bromophenyl)-2,6,6-tricyano-3-methylsulfanylhexa-2,5-dienoate
PubChem CID3518283
Molecular FormulaC17H12BrN3O2S
Molecular Weight402.27 g/mol
Exact Mass400.98
IUPAC Namemethyl 5-(4-bromophenyl)-2,6,6-tricyano-3-methylsulfanylhexa-2,5-dienoate
SMILESCOC(=O)C(C#N)=C(CC(=C(C#N)C#N)c1ccc(Br)cc1)SC
InChIInChI=1S/C17H12BrN3O2S/c1-23-17(22)15(10-21)16(24-2)7-14(12(8-19)9-20)11-3-5-13(18)6-4-11/h3-6H,7H2,1-2H3
InChIKeyXXRQKXYBAAZAHB-UHFFFAOYSA-N
XLogP3.95
TPSA97.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.27
LogP ≤ 53.95
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 2,6,6-tricyano-3-methylsulfanyl-5-phenylhexa-2,5-dienoate
CID 5177083
ethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate
CID 5075569
sodium (Z)-2-cyano-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate
CID 135051095
2-[1-(4-bromophenyl)ethylidene]propanedinitrile
CID 793588
dimethyl (Z)-2,3-bis(4-bromobenzoyl)but-2-enedioate
CID 102211494
(E)-N-(4-bromophenyl)-2-cyano-3-methylsulfanyl-3-sulfanylprop-2-enamide
CID 11566113
methyl (Z)-2-cyano-3-methoxy-3-(4-methoxyphenyl)prop-2-enoate
CID 12935020
methyl (E)-3-(4-chlorophenyl)-2-cyanobut-2-enoate
CID 13294495
methyl (Z)-2-cyano-3-methylsulfanyl-3-[(4-nitrobenzoyl)amino]prop-2-enoate
CID 13154283
methyl (E)-2-cyano-3-methylsulfanyl-3-(2-phenylethylamino)prop-2-enoate
CID 10333674
3-(4-bromophenyl)-2-cyano-4-phenylbut-2-enamide
CID 175320056
methyl (E)-2-cyano-3-phenyl-3-(N-phenylanilino)prop-2-enoate
CID 102268748

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-bromophenyl)-2,6,6-tricyano-3-methylsulfanylhexa-2,5-dienoate?
The IUPAC name of methyl 5-(4-bromophenyl)-2,6,6-tricyano-3-methylsulfanylhexa-2,5-dienoate (CID 3518283) is methyl 5-(4-bromophenyl)-2,6,6-tricyano-3-methylsulfanylhexa-2,5-dienoate.
What is the SMILES notation for methyl 5-(4-bromophenyl)-2,6,6-tricyano-3-methylsulfanylhexa-2,5-dienoate?
The canonical SMILES for methyl 5-(4-bromophenyl)-2,6,6-tricyano-3-methylsulfanylhexa-2,5-dienoate is COC(=O)C(C#N)=C(CC(=C(C#N)C#N)c1ccc(Br)cc1)SC.
What is the InChIKey of methyl 5-(4-bromophenyl)-2,6,6-tricyano-3-methylsulfanylhexa-2,5-dienoate?
The InChIKey is XXRQKXYBAAZAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O2S/c1-23-17(22)15(10-21)16(24-2)7-14(12(8-19)9-20)11-3-5-13(18)6-4-11/h3-6H,7H2,1-2H3.
What are the key properties of methyl 5-(4-bromophenyl)-2,6,6-tricyano-3-methylsulfanylhexa-2,5-dienoate?
methyl 5-(4-bromophenyl)-2,6,6-tricyano-3-methylsulfanylhexa-2,5-dienoate has a molecular weight of 402.27 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-bromophenyl)-2,6,6-tricyano-3-methylsulfanylhexa-2,5-dienoate is sourced from PubChem (CID 3518283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).