ethyl (2E)-3-(4-bromophenyl)-5,5-bis(methylsulfanyl)penta-2,4-dienoate

C15H17BrO2S2 — CID 13399177

IUPACethyl (2E)-3-(4-bromophenyl)-5,5-bis(methylsulfanyl)penta-2,4-dienoate
SMILESCCOC(=O)/C=C(\C=C(SC)SC)c1ccc(Br)cc1
InChIInChI=1S/C15H17BrO2S2/c1-4-18-14(17)9-12(10-15(19-2)20-3)11-5-7-13(16)8-6-11/h5-10H,4H2,1-3H3/b12-9+
InChIKeyFZUKDOSDANIDJE-FMIVXFBMSA-N
MW373.34 g/mol
LogP4.96
Rot. Bonds6

About ethyl (2E)-3-(4-bromophenyl)-5,5-bis(methylsulfanyl)penta-2,4-dienoate

ethyl (2E)-3-(4-bromophenyl)-5,5-bis(methylsulfanyl)penta-2,4-dienoate (PubChem CID 13399177) has the molecular formula C15H17BrO2S2 and a molecular weight of 373.34 g/mol. Its IUPAC name is ethyl (2E)-3-(4-bromophenyl)-5,5-bis(methylsulfanyl)penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E)-3-(4-bromophenyl)-5,5-bis(methylsulfanyl)penta-2,4-dienoate
PubChem CID13399177
Molecular FormulaC15H17BrO2S2
Molecular Weight373.34 g/mol
Exact Mass371.99
IUPAC Nameethyl (2E)-3-(4-bromophenyl)-5,5-bis(methylsulfanyl)penta-2,4-dienoate
SMILESCCOC(=O)/C=C(\C=C(SC)SC)c1ccc(Br)cc1
InChIInChI=1S/C15H17BrO2S2/c1-4-18-14(17)9-12(10-15(19-2)20-3)11-5-7-13(16)8-6-11/h5-10H,4H2,1-3H3/b12-9+
InChIKeyFZUKDOSDANIDJE-FMIVXFBMSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (2E)-3-(4-bromophenyl)-5,5-bis(methylsulfanyl)penta-2,4-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate
CID 11196819
2-[1-(4-bromophenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedioic acid
CID 170873620
ethyl 5-(4-bromophenyl)pent-2-en-4-ynoate
CID 76556509
ethyl 3-hydroxy-3-(4-methylphenyl)prop-2-enoate
CID 71356233
ethyl 3-(4-bromophenyl)-2,3-dioxopropanoate
CID 132514672
diethyl 2-[amino-(4-bromophenyl)methylidene]propanedioate
CID 135043315
ethyl (Z)-3-amino-3-(4-methylphenyl)prop-2-enoate
CID 12021527
ethyl 3-(3-bromo-4-fluorophenyl)but-2-enoate
CID 118515372
(E)-2-(4-bromophenyl)-3-ethoxyprop-2-enal
CID 88721032
ethyl 3-chloro-3-(4-methylphenyl)prop-2-enoate
CID 86586401
ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
CID 10544468
ethyl (Z)-5-(4-bromophenyl)-3,5-dimethoxypent-2-enoate
CID 102109372

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-3-(4-bromophenyl)-5,5-bis(methylsulfanyl)penta-2,4-dienoate?
The IUPAC name of ethyl (2E)-3-(4-bromophenyl)-5,5-bis(methylsulfanyl)penta-2,4-dienoate (CID 13399177) is ethyl (2E)-3-(4-bromophenyl)-5,5-bis(methylsulfanyl)penta-2,4-dienoate.
What is the SMILES notation for ethyl (2E)-3-(4-bromophenyl)-5,5-bis(methylsulfanyl)penta-2,4-dienoate?
The canonical SMILES for ethyl (2E)-3-(4-bromophenyl)-5,5-bis(methylsulfanyl)penta-2,4-dienoate is CCOC(=O)/C=C(\C=C(SC)SC)c1ccc(Br)cc1.
What is the InChIKey of ethyl (2E)-3-(4-bromophenyl)-5,5-bis(methylsulfanyl)penta-2,4-dienoate?
The InChIKey is FZUKDOSDANIDJE-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H17BrO2S2/c1-4-18-14(17)9-12(10-15(19-2)20-3)11-5-7-13(16)8-6-11/h5-10H,4H2,1-3H3/b12-9+.
What are the key properties of ethyl (2E)-3-(4-bromophenyl)-5,5-bis(methylsulfanyl)penta-2,4-dienoate?
ethyl (2E)-3-(4-bromophenyl)-5,5-bis(methylsulfanyl)penta-2,4-dienoate has a molecular weight of 373.34 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-3-(4-bromophenyl)-5,5-bis(methylsulfanyl)penta-2,4-dienoate is sourced from PubChem (CID 13399177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).