(E)-3-(4-bromophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one

C13H8BrClOS — CID 7946920

IUPAC(E)-3-(4-bromophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)cc1)c1ccc(Cl)s1
InChIInChI=1S/C13H8BrClOS/c14-10-4-1-9(2-5-10)3-6-11(16)12-7-8-13(15)17-12/h1-8H/b6-3+
InChIKeyJLCNNUYXZWOJIW-ZZXKWVIFSA-N
MW327.63 g/mol
LogP5.06
Rot. Bonds3

About (E)-3-(4-bromophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one

(E)-3-(4-bromophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one (PubChem CID 7946920) has the molecular formula C13H8BrClOS and a molecular weight of 327.63 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
PubChem CID7946920
Molecular FormulaC13H8BrClOS
Molecular Weight327.63 g/mol
Exact Mass325.92
IUPAC Name(E)-3-(4-bromophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)cc1)c1ccc(Cl)s1
InChIInChI=1S/C13H8BrClOS/c14-10-4-1-9(2-5-10)3-6-11(16)12-7-8-13(15)17-12/h1-8H/b6-3+
InChIKeyJLCNNUYXZWOJIW-ZZXKWVIFSA-N
XLogP5.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.63
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-3-(4-bromophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one (CID 7946920) is (E)-3-(4-bromophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(Br)cc1)c1ccc(Cl)s1.
What is the InChIKey of (E)-3-(4-bromophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one?
The InChIKey is JLCNNUYXZWOJIW-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H8BrClOS/c14-10-4-1-9(2-5-10)3-6-11(16)12-7-8-13(15)17-12/h1-8H/b6-3+.
What are the key properties of (E)-3-(4-bromophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one?
(E)-3-(4-bromophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one has a molecular weight of 327.63 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 7946920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).