2-(5-bromothiophen-2-yl)prop-2-enoic acid

C7H5BrO2S — CID 82289977

IUPAC2-(5-bromothiophen-2-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc(Br)s1
InChIInChI=1S/C7H5BrO2S/c1-4(7(9)10)5-2-3-6(8)11-5/h2-3H,1H2,(H,9,10)
InChIKeyZYHXNKASEKXARR-UHFFFAOYSA-N
MW233.09 g/mol
LogP2.61
Rot. Bonds2

About 2-(5-bromothiophen-2-yl)prop-2-enoic acid

2-(5-bromothiophen-2-yl)prop-2-enoic acid (PubChem CID 82289977) has the molecular formula C7H5BrO2S and a molecular weight of 233.09 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)prop-2-enoic acid
PubChem CID82289977
Molecular FormulaC7H5BrO2S
Molecular Weight233.09 g/mol
Exact Mass231.92
IUPAC Name2-(5-bromothiophen-2-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc(Br)s1
InChIInChI=1S/C7H5BrO2S/c1-4(7(9)10)5-2-3-6(8)11-5/h2-3H,1H2,(H,9,10)
InChIKeyZYHXNKASEKXARR-UHFFFAOYSA-N
XLogP2.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.09
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromothiophen-2-yl)-2,2-difluoro-3-oxopropanoic acid
CID 130501681
4-(5-bromothiophen-2-yl)-4-oxobut-2-enoic acid
CID 53396221
3-(5-bromothiophen-2-yl)but-3-enal
CID 117268804
2-(5-bromothiophen-2-yl)-N-(2H-tetrazol-5-yl)prop-2-enamide
CID 67922310
N'-[1-(5-bromothiophen-2-yl)ethenyl]-2-phenylacetohydrazide
CID 2207905
1-(5-bromothiophen-2-yl)-3-hydroxypropan-1-one
CID 82291001
2-(5-bromothiophen-2-yl)-N,N-dimethyl-2-oxoacetamide
CID 82121850
(5-bromothiophen-2-yl)-(4-hydroxyphenyl)methanone
CID 82093989
N-[2-(5-bromothiophen-2-yl)prop-2-enyl]methanimine
CID 91360274
1-(5-bromothiophen-2-yl)butane-1,3-dione
CID 42614631
1-(5-bromothiophen-2-yl)-2-chloropropan-1-one
CID 61103388
1-(5-bromothiophen-2-yl)-2,2-difluoropropan-1-one
CID 126985911

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)prop-2-enoic acid?
The IUPAC name of 2-(5-bromothiophen-2-yl)prop-2-enoic acid (CID 82289977) is 2-(5-bromothiophen-2-yl)prop-2-enoic acid.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)prop-2-enoic acid?
The canonical SMILES for 2-(5-bromothiophen-2-yl)prop-2-enoic acid is C=C(C(=O)O)c1ccc(Br)s1.
What is the InChIKey of 2-(5-bromothiophen-2-yl)prop-2-enoic acid?
The InChIKey is ZYHXNKASEKXARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrO2S/c1-4(7(9)10)5-2-3-6(8)11-5/h2-3H,1H2,(H,9,10).
What are the key properties of 2-(5-bromothiophen-2-yl)prop-2-enoic acid?
2-(5-bromothiophen-2-yl)prop-2-enoic acid has a molecular weight of 233.09 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 82289977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).