(Z)-3-(4-bromothiophen-3-yl)-2-methylprop-2-enoic acid

C8H7BrO2S — CID 131421706

IUPAC(Z)-3-(4-bromothiophen-3-yl)-2-methylprop-2-enoic acid
SMILESC/C(=C/c1cscc1Br)C(=O)O
InChIInChI=1S/C8H7BrO2S/c1-5(8(10)11)2-6-3-12-4-7(6)9/h2-4H,1H3,(H,10,11)/b5-2-
InChIKeyIEDISMRYEOMKGY-DJWKRKHSSA-N
MW247.11 g/mol
LogP3.00
Rot. Bonds2

About (Z)-3-(4-bromothiophen-3-yl)-2-methylprop-2-enoic acid

(Z)-3-(4-bromothiophen-3-yl)-2-methylprop-2-enoic acid (PubChem CID 131421706) has the molecular formula C8H7BrO2S and a molecular weight of 247.11 g/mol. Its IUPAC name is (Z)-3-(4-bromothiophen-3-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(4-bromothiophen-3-yl)-2-methylprop-2-enoic acid
PubChem CID131421706
Molecular FormulaC8H7BrO2S
Molecular Weight247.11 g/mol
Exact Mass245.94
IUPAC Name(Z)-3-(4-bromothiophen-3-yl)-2-methylprop-2-enoic acid
SMILESC/C(=C/c1cscc1Br)C(=O)O
InChIInChI=1S/C8H7BrO2S/c1-5(8(10)11)2-6-3-12-4-7(6)9/h2-4H,1H3,(H,10,11)/b5-2-
InChIKeyIEDISMRYEOMKGY-DJWKRKHSSA-N
XLogP3.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.11
LogP ≤ 53.00
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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromothiophen-3-yl)-2-methylprop-2-enoic acid?
The IUPAC name of (Z)-3-(4-bromothiophen-3-yl)-2-methylprop-2-enoic acid (CID 131421706) is (Z)-3-(4-bromothiophen-3-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(4-bromothiophen-3-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for (Z)-3-(4-bromothiophen-3-yl)-2-methylprop-2-enoic acid is C/C(=C/c1cscc1Br)C(=O)O.
What is the InChIKey of (Z)-3-(4-bromothiophen-3-yl)-2-methylprop-2-enoic acid?
The InChIKey is IEDISMRYEOMKGY-DJWKRKHSSA-N. The full InChI is InChI=1S/C8H7BrO2S/c1-5(8(10)11)2-6-3-12-4-7(6)9/h2-4H,1H3,(H,10,11)/b5-2-.
What are the key properties of (Z)-3-(4-bromothiophen-3-yl)-2-methylprop-2-enoic acid?
(Z)-3-(4-bromothiophen-3-yl)-2-methylprop-2-enoic acid has a molecular weight of 247.11 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromothiophen-3-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 131421706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).