ethyl (E)-3-[4-(4-bromophenyl)sulfanyl-2-chlorophenyl]prop-2-enoate

C17H14BrClO2S — CID 143212929

IUPACethyl (E)-3-[4-(4-bromophenyl)sulfanyl-2-chlorophenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(Sc2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C17H14BrClO2S/c1-2-21-17(20)10-4-12-3-7-15(11-16(12)19)22-14-8-5-13(18)6-9-14/h3-11H,2H2,1H3/b10-4+
InChIKeyUVWPUFRBGHCQEF-ONNFQVAWSA-N
MW397.72 g/mol
LogP5.83
Rot. Bonds5

About ethyl (E)-3-[4-(4-bromophenyl)sulfanyl-2-chlorophenyl]prop-2-enoate

ethyl (E)-3-[4-(4-bromophenyl)sulfanyl-2-chlorophenyl]prop-2-enoate (PubChem CID 143212929) has the molecular formula C17H14BrClO2S and a molecular weight of 397.72 g/mol. Its IUPAC name is ethyl (E)-3-[4-(4-bromophenyl)sulfanyl-2-chlorophenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(4-bromophenyl)sulfanyl-2-chlorophenyl]prop-2-enoate
PubChem CID143212929
Molecular FormulaC17H14BrClO2S
Molecular Weight397.72 g/mol
Exact Mass395.96
IUPAC Nameethyl (E)-3-[4-(4-bromophenyl)sulfanyl-2-chlorophenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(Sc2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C17H14BrClO2S/c1-2-21-17(20)10-4-12-3-7-15(11-16(12)19)22-14-8-5-13(18)6-9-14/h3-11H,2H2,1H3/b10-4+
InChIKeyUVWPUFRBGHCQEF-ONNFQVAWSA-N
XLogP5.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.72
LogP ≤ 55.83
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 ethyl (E)-3-[4-(4-bromophenyl)sulfanyl-2-chlorophenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(4-bromophenyl)sulfanyl-2-chlorophenyl]prop-2-enoate (CID 143212929) is ethyl (E)-3-[4-(4-bromophenyl)sulfanyl-2-chlorophenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(4-bromophenyl)sulfanyl-2-chlorophenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(4-bromophenyl)sulfanyl-2-chlorophenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(Sc2ccc(Br)cc2)cc1Cl.
What is the InChIKey of ethyl (E)-3-[4-(4-bromophenyl)sulfanyl-2-chlorophenyl]prop-2-enoate?
The InChIKey is UVWPUFRBGHCQEF-ONNFQVAWSA-N. The full InChI is InChI=1S/C17H14BrClO2S/c1-2-21-17(20)10-4-12-3-7-15(11-16(12)19)22-14-8-5-13(18)6-9-14/h3-11H,2H2,1H3/b10-4+.
What are the key properties of ethyl (E)-3-[4-(4-bromophenyl)sulfanyl-2-chlorophenyl]prop-2-enoate?
ethyl (E)-3-[4-(4-bromophenyl)sulfanyl-2-chlorophenyl]prop-2-enoate has a molecular weight of 397.72 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(4-bromophenyl)sulfanyl-2-chlorophenyl]prop-2-enoate is sourced from PubChem (CID 143212929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).