3-(5-bromothiophen-2-yl)but-3-enal

C8H7BrOS — CID 117268804

IUPAC3-(5-bromothiophen-2-yl)but-3-enal
SMILESC=C(CC=O)c1ccc(Br)s1
InChIInChI=1S/C8H7BrOS/c1-6(4-5-10)7-2-3-8(9)11-7/h2-3,5H,1,4H2
InChIKeyPKRZWDKBYGDMAF-UHFFFAOYSA-N
MW231.11 g/mol
LogP3.11
Rot. Bonds3

About 3-(5-bromothiophen-2-yl)but-3-enal

3-(5-bromothiophen-2-yl)but-3-enal (PubChem CID 117268804) has the molecular formula C8H7BrOS and a molecular weight of 231.11 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)but-3-enal.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)but-3-enal
PubChem CID117268804
Molecular FormulaC8H7BrOS
Molecular Weight231.11 g/mol
Exact Mass229.94
IUPAC Name3-(5-bromothiophen-2-yl)but-3-enal
SMILESC=C(CC=O)c1ccc(Br)s1
InChIInChI=1S/C8H7BrOS/c1-6(4-5-10)7-2-3-8(9)11-7/h2-3,5H,1,4H2
InChIKeyPKRZWDKBYGDMAF-UHFFFAOYSA-N
XLogP3.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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'}

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Related Compounds

N-[2-(5-bromothiophen-2-yl)prop-2-enyl]methanimine
CID 91360274
2-(5-bromothiophen-2-yl)prop-2-enoic acid
CID 82289977
1-(5-bromothiophen-2-yl)propane-1,3-diimine
CID 123383852
1-(5-bromothiophen-2-yl)-3-hydroxypropan-1-one
CID 82291001
2-(5-bromothiophen-2-yl)-2-oxo-N-prop-2-enylacetamide
CID 82124082
4-(5-bromothiophen-2-yl)-4-oxobut-2-enoic acid
CID 53396221
1-(5-bromothiophen-2-yl)butane-1,3-dione
CID 42614631
1-(5-bromothiophen-2-yl)-2-chloropropan-1-one
CID 61103388
5-bromo-N-[2-(ethylamino)ethyl]thiophene-2-carboxamide;hydrochloride
CID 119508438
5-bromo-N-[2-(2-chloroethoxy)ethyl]thiophene-2-carboxamide
CID 114297571
3-(5-bromothiophen-2-yl)-2,2-difluoro-3-oxopropanoic acid
CID 130501681
sodium 3-(5-bromothiophen-2-yl)-3-oxoprop-1-en-1-olate
CID 76951529

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)but-3-enal?
The IUPAC name of 3-(5-bromothiophen-2-yl)but-3-enal (CID 117268804) is 3-(5-bromothiophen-2-yl)but-3-enal.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)but-3-enal?
The canonical SMILES for 3-(5-bromothiophen-2-yl)but-3-enal is C=C(CC=O)c1ccc(Br)s1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)but-3-enal?
The InChIKey is PKRZWDKBYGDMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrOS/c1-6(4-5-10)7-2-3-8(9)11-7/h2-3,5H,1,4H2.
What are the key properties of 3-(5-bromothiophen-2-yl)but-3-enal?
3-(5-bromothiophen-2-yl)but-3-enal has a molecular weight of 231.11 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)but-3-enal is sourced from PubChem (CID 117268804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).