3-bromo-2-thiophen-2-ylprop-1-en-1-one

C7H5BrOS — CID 145269624

IUPAC3-bromo-2-thiophen-2-ylprop-1-en-1-one
SMILESO=C=C(CBr)c1cccs1
InChIInChI=1S/C7H5BrOS/c8-4-6(5-9)7-2-1-3-10-7/h1-3H,4H2
InChIKeyLDLPDDFZQIWGTE-UHFFFAOYSA-N
MW217.09 g/mol
LogP2.36
Rot. Bonds2

About 3-bromo-2-thiophen-2-ylprop-1-en-1-one

3-bromo-2-thiophen-2-ylprop-1-en-1-one (PubChem CID 145269624) has the molecular formula C7H5BrOS and a molecular weight of 217.09 g/mol. Its IUPAC name is 3-bromo-2-thiophen-2-ylprop-1-en-1-one.

Molecular Properties

Compound Name3-bromo-2-thiophen-2-ylprop-1-en-1-one
PubChem CID145269624
Molecular FormulaC7H5BrOS
Molecular Weight217.09 g/mol
Exact Mass215.92
IUPAC Name3-bromo-2-thiophen-2-ylprop-1-en-1-one
SMILESO=C=C(CBr)c1cccs1
InChIInChI=1S/C7H5BrOS/c8-4-6(5-9)7-2-1-3-10-7/h1-3H,4H2
InChIKeyLDLPDDFZQIWGTE-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium thiophene-2-carboxylate
CID 23672340
2-(1,2,2-trithiophen-2-ylethenyl)thiophene
CID 15249530
N-[2-(4-fluorophenyl)-3-oxoprop-2-enyl]thiophene-2-carboxamide
CID 166453822
2-[(E)-1-bromopent-2-en-2-yl]thiophene
CID 126676876
2-amino-4-oxo-3-thiophen-2-ylbut-3-enoic acid
CID 87991110
2-[dibromo-(2-oxo-2-thiophen-2-ylethyl)-λ4-tellanyl]-1-thiophen-2-ylethanone
CID 177424685
N-(2-bromoethyl)-N-propan-2-ylthiophene-2-carboxamide
CID 80666303
thiophene-2-carboxylic acid;dihydrochloride
CID 142681507
CID 11204853
CID 11204853
1-thiophen-2-ylpropan-1-one
CID 26179
formaldehyde;thiophene-2-carboxylic acid
CID 158716916
ethyl 4-bromo-3-thiophen-2-ylbut-2-enoate
CID 66725880

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-thiophen-2-ylprop-1-en-1-one?
The IUPAC name of 3-bromo-2-thiophen-2-ylprop-1-en-1-one (CID 145269624) is 3-bromo-2-thiophen-2-ylprop-1-en-1-one.
What is the SMILES notation for 3-bromo-2-thiophen-2-ylprop-1-en-1-one?
The canonical SMILES for 3-bromo-2-thiophen-2-ylprop-1-en-1-one is O=C=C(CBr)c1cccs1.
What is the InChIKey of 3-bromo-2-thiophen-2-ylprop-1-en-1-one?
The InChIKey is LDLPDDFZQIWGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrOS/c8-4-6(5-9)7-2-1-3-10-7/h1-3H,4H2.
What are the key properties of 3-bromo-2-thiophen-2-ylprop-1-en-1-one?
3-bromo-2-thiophen-2-ylprop-1-en-1-one has a molecular weight of 217.09 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-thiophen-2-ylprop-1-en-1-one is sourced from PubChem (CID 145269624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).