(E)-3-(3-bromothiophen-2-yl)prop-2-enal

C7H5BrOS — CID 115381546

IUPAC(E)-3-(3-bromothiophen-2-yl)prop-2-enal
SMILESO=C/C=C/c1sccc1Br
InChIInChI=1S/C7H5BrOS/c8-6-3-5-10-7(6)2-1-4-9/h1-5H/b2-1+
InChIKeyBTTQSJVZKGSSKN-OWOJBTEDSA-N
MW217.09 g/mol
LogP2.72
Rot. Bonds2

About (E)-3-(3-bromothiophen-2-yl)prop-2-enal

(E)-3-(3-bromothiophen-2-yl)prop-2-enal (PubChem CID 115381546) has the molecular formula C7H5BrOS and a molecular weight of 217.09 g/mol. Its IUPAC name is (E)-3-(3-bromothiophen-2-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(3-bromothiophen-2-yl)prop-2-enal
PubChem CID115381546
Molecular FormulaC7H5BrOS
Molecular Weight217.09 g/mol
Exact Mass215.92
IUPAC Name(E)-3-(3-bromothiophen-2-yl)prop-2-enal
SMILESO=C/C=C/c1sccc1Br
InChIInChI=1S/C7H5BrOS/c8-6-3-5-10-7(6)2-1-4-9/h1-5H/b2-1+
InChIKeyBTTQSJVZKGSSKN-OWOJBTEDSA-N
XLogP2.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.09
LogP ≤ 52.72
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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Related Compounds

(E)-4-(3-bromothiophen-2-yl)-2-oxobut-3-enoic acid
CID 103200148
3-bromo-2-(2-methoxyethenyl)thiophene
CID 59419579
(E)-4-(3-bromothiophen-2-yl)but-3-en-2-amine
CID 103091627
3-bromo-2-(2,2-dibromoethenyl)thiophene
CID 86003937
(E)-1-(3-bromothiophen-2-yl)-N-[(2-methylpropan-2-yl)oxy]methanimine
CID 127018460
(E)-2-amino-3-(3-bromothiophen-2-yl)prop-2-enoic acid
CID 104830996
N-[(E)-3-(3-bromothiophen-2-yl)prop-2-enyl]cyclopropanamine
CID 115381587
(5Z)-5-[(3-bromothiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 56949899
3-(2-formylthiophen-3-yl)thiophene-2-carbaldehyde
CID 818840
3-(5-bromo-2-hydroxyphenyl)prop-2-enal
CID 73179999
(5E)-3-(2-aminoethyl)-5-[(3-bromothiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 113298169
4-bromothieno[2,3-c]thiophene-6-carbaldehyde
CID 175029996

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromothiophen-2-yl)prop-2-enal?
The IUPAC name of (E)-3-(3-bromothiophen-2-yl)prop-2-enal (CID 115381546) is (E)-3-(3-bromothiophen-2-yl)prop-2-enal.
What is the SMILES notation for (E)-3-(3-bromothiophen-2-yl)prop-2-enal?
The canonical SMILES for (E)-3-(3-bromothiophen-2-yl)prop-2-enal is O=C/C=C/c1sccc1Br.
What is the InChIKey of (E)-3-(3-bromothiophen-2-yl)prop-2-enal?
The InChIKey is BTTQSJVZKGSSKN-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H5BrOS/c8-6-3-5-10-7(6)2-1-4-9/h1-5H/b2-1+.
What are the key properties of (E)-3-(3-bromothiophen-2-yl)prop-2-enal?
(E)-3-(3-bromothiophen-2-yl)prop-2-enal has a molecular weight of 217.09 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromothiophen-2-yl)prop-2-enal is sourced from PubChem (CID 115381546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).