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

C8H6BrNS — CID 76913767

IUPAC3-(5-bromothiophen-2-yl)but-2-enenitrile
SMILESCC(=CC#N)c1ccc(Br)s1
InChIInChI=1S/C8H6BrNS/c1-6(4-5-10)7-2-3-8(9)11-7/h2-4H,1H3
InChIKeyUXEUDDVHUWUICC-UHFFFAOYSA-N
MW228.11 g/mol
LogP3.44
Rot. Bonds1

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

3-(5-bromothiophen-2-yl)but-2-enenitrile (PubChem CID 76913767) has the molecular formula C8H6BrNS and a molecular weight of 228.11 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)but-2-enenitrile.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)but-2-enenitrile
PubChem CID76913767
Molecular FormulaC8H6BrNS
Molecular Weight228.11 g/mol
Exact Mass226.94
IUPAC Name3-(5-bromothiophen-2-yl)but-2-enenitrile
SMILESCC(=CC#N)c1ccc(Br)s1
InChIInChI=1S/C8H6BrNS/c1-6(4-5-10)7-2-3-8(9)11-7/h2-4H,1H3
InChIKeyUXEUDDVHUWUICC-UHFFFAOYSA-N
XLogP3.44
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.11
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(5-bromothiophen-2-yl)pent-2-enenitrile
CID 82084837
5-bromo-N-(1-cyanoethyl)thiophene-2-carboxamide
CID 61121832
5-bromo-N-methylthiophene-2-carbothioamide
CID 116827670
1-(5-bromothiophen-2-yl)butane-1,3-dione
CID 42614631
(E)-3-(2-aminophenyl)but-2-enenitrile
CID 12520881
5-bromo-N-(3-oxobutan-2-yl)thiophene-2-carboxamide
CID 64997082
5-bromo-N-(1-cyanocyclopentyl)thiophene-2-carboxamide
CID 55029231
N-[amino-(5-bromothiophen-2-yl)methylidene]acetamide
CID 123702508
3-(4-propylphenyl)but-2-enenitrile
CID 76913920
2-(5-bromothiophen-2-yl)-N-tert-butyl-2-oxoacetamide
CID 82124453
5-bromo-N-(2-methylpropoxy)thiophene-2-carboxamide
CID 115409767
2-(5-bromothiophen-2-yl)-N,N-dimethyl-2-oxoacetamide
CID 82121850

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)but-2-enenitrile?
The IUPAC name of 3-(5-bromothiophen-2-yl)but-2-enenitrile (CID 76913767) is 3-(5-bromothiophen-2-yl)but-2-enenitrile.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)but-2-enenitrile?
The canonical SMILES for 3-(5-bromothiophen-2-yl)but-2-enenitrile is CC(=CC#N)c1ccc(Br)s1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)but-2-enenitrile?
The InChIKey is UXEUDDVHUWUICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNS/c1-6(4-5-10)7-2-3-8(9)11-7/h2-4H,1H3.
What are the key properties of 3-(5-bromothiophen-2-yl)but-2-enenitrile?
3-(5-bromothiophen-2-yl)but-2-enenitrile has a molecular weight of 228.11 g/mol, XLogP of 3.44, 1 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-2-enenitrile is sourced from PubChem (CID 76913767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).