(E)-3-(5-bromothiophen-2-yl)-2-methylprop-2-enal

C8H7BrOS — CID 124511779

IUPAC(E)-3-(5-bromothiophen-2-yl)-2-methylprop-2-enal
SMILESC/C(C=O)=C\c1ccc(Br)s1
InChIInChI=1S/C8H7BrOS/c1-6(5-10)4-7-2-3-8(9)11-7/h2-5H,1H3/b6-4+
InChIKeySQHZXZCKORVMJV-GQCTYLIASA-N
MW231.11 g/mol
LogP3.11
Rot. Bonds2

About (E)-3-(5-bromothiophen-2-yl)-2-methylprop-2-enal

(E)-3-(5-bromothiophen-2-yl)-2-methylprop-2-enal (PubChem CID 124511779) has the molecular formula C8H7BrOS and a molecular weight of 231.11 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-2-methylprop-2-enal.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-2-methylprop-2-enal
PubChem CID124511779
Molecular FormulaC8H7BrOS
Molecular Weight231.11 g/mol
Exact Mass229.94
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-2-methylprop-2-enal
SMILESC/C(C=O)=C\c1ccc(Br)s1
InChIInChI=1S/C8H7BrOS/c1-6(5-10)4-7-2-3-8(9)11-7/h2-5H,1H3/b6-4+
InChIKeySQHZXZCKORVMJV-GQCTYLIASA-N
XLogP3.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.11
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-2-methylprop-2-enal?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-2-methylprop-2-enal (CID 124511779) is (E)-3-(5-bromothiophen-2-yl)-2-methylprop-2-enal.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-2-methylprop-2-enal?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-2-methylprop-2-enal is C/C(C=O)=C\c1ccc(Br)s1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-2-methylprop-2-enal?
The InChIKey is SQHZXZCKORVMJV-GQCTYLIASA-N. The full InChI is InChI=1S/C8H7BrOS/c1-6(5-10)4-7-2-3-8(9)11-7/h2-5H,1H3/b6-4+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-2-methylprop-2-enal?
(E)-3-(5-bromothiophen-2-yl)-2-methylprop-2-enal has a molecular weight of 231.11 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-2-methylprop-2-enal is sourced from PubChem (CID 124511779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).