methyl (E)-3-(4-bromophenyl)-3-phenylsulfanylprop-2-enoate

C16H13BrO2S — CID 14638682

IUPACmethyl (E)-3-(4-bromophenyl)-3-phenylsulfanylprop-2-enoate
SMILESCOC(=O)/C=C(/Sc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrO2S/c1-19-16(18)11-15(12-7-9-13(17)10-8-12)20-14-5-3-2-4-6-14/h2-11H,1H3/b15-11+
InChIKeyZUNCKGMIRZJKJT-RVDMUPIBSA-N
MW349.25 g/mol
LogP4.76
Rot. Bonds4

About methyl (E)-3-(4-bromophenyl)-3-phenylsulfanylprop-2-enoate

methyl (E)-3-(4-bromophenyl)-3-phenylsulfanylprop-2-enoate (PubChem CID 14638682) has the molecular formula C16H13BrO2S and a molecular weight of 349.25 g/mol. Its IUPAC name is methyl (E)-3-(4-bromophenyl)-3-phenylsulfanylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-bromophenyl)-3-phenylsulfanylprop-2-enoate
PubChem CID14638682
Molecular FormulaC16H13BrO2S
Molecular Weight349.25 g/mol
Exact Mass347.98
IUPAC Namemethyl (E)-3-(4-bromophenyl)-3-phenylsulfanylprop-2-enoate
SMILESCOC(=O)/C=C(/Sc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrO2S/c1-19-16(18)11-15(12-7-9-13(17)10-8-12)20-14-5-3-2-4-6-14/h2-11H,1H3/b15-11+
InChIKeyZUNCKGMIRZJKJT-RVDMUPIBSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-bromophenyl)-3-phenylsulfanylprop-2-enoate?
The IUPAC name of methyl (E)-3-(4-bromophenyl)-3-phenylsulfanylprop-2-enoate (CID 14638682) is methyl (E)-3-(4-bromophenyl)-3-phenylsulfanylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-bromophenyl)-3-phenylsulfanylprop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-bromophenyl)-3-phenylsulfanylprop-2-enoate is COC(=O)/C=C(/Sc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of methyl (E)-3-(4-bromophenyl)-3-phenylsulfanylprop-2-enoate?
The InChIKey is ZUNCKGMIRZJKJT-RVDMUPIBSA-N. The full InChI is InChI=1S/C16H13BrO2S/c1-19-16(18)11-15(12-7-9-13(17)10-8-12)20-14-5-3-2-4-6-14/h2-11H,1H3/b15-11+.
What are the key properties of methyl (E)-3-(4-bromophenyl)-3-phenylsulfanylprop-2-enoate?
methyl (E)-3-(4-bromophenyl)-3-phenylsulfanylprop-2-enoate has a molecular weight of 349.25 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-bromophenyl)-3-phenylsulfanylprop-2-enoate is sourced from PubChem (CID 14638682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).