4-[(5-bromothiophen-2-yl)methyl]benzoic acid

C12H9BrO2S — CID 116927184

IUPAC4-[(5-bromothiophen-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2ccc(Br)s2)cc1
InChIInChI=1S/C12H9BrO2S/c13-11-6-5-10(16-11)7-8-1-3-9(4-2-8)12(14)15/h1-6H,7H2,(H,14,15)
InChIKeyXKBTWNVTCVRNHU-UHFFFAOYSA-N
MW297.17 g/mol
LogP3.80
Rot. Bonds3

About 4-[(5-bromothiophen-2-yl)methyl]benzoic acid

4-[(5-bromothiophen-2-yl)methyl]benzoic acid (PubChem CID 116927184) has the molecular formula C12H9BrO2S and a molecular weight of 297.17 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)methyl]benzoic acid
PubChem CID116927184
Molecular FormulaC12H9BrO2S
Molecular Weight297.17 g/mol
Exact Mass295.95
IUPAC Name4-[(5-bromothiophen-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2ccc(Br)s2)cc1
InChIInChI=1S/C12H9BrO2S/c13-11-6-5-10(16-11)7-8-1-3-9(4-2-8)12(14)15/h1-6H,7H2,(H,14,15)
InChIKeyXKBTWNVTCVRNHU-UHFFFAOYSA-N
XLogP3.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.17
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(5-cyanothiophen-2-yl)methyl]benzoic acid
CID 167136872
4-[3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropyl]benzoic acid
CID 119182566
4-[(5-bromothiophen-2-yl)methyl-methylamino]benzoic acid
CID 117043131
4-[(3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methyl]benzoic acid
CID 91969573
4-[(2-bromophenyl)methyl]benzoic acid
CID 116927223
3-[(5-bromothiophen-2-yl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557152
2-[3-[(5-bromothiophen-2-yl)methyl]phenyl]propanoic acid
CID 84606441
1-[(5-bromothiophen-2-yl)methyl]-2-oxopyridine-4-carboxylic acid
CID 82901684
1-[(5-bromothiophen-2-yl)methyl]cyclopropane-1-carboxylic acid
CID 66023531
4-(bromomethyl)benzoic acid;hydrobromide
CID 67089483
3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 114139657
3-(5-bromothiophen-2-yl)-1-phenylpropan-1-one
CID 43370287

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-2-yl)methyl]benzoic acid?
The IUPAC name of 4-[(5-bromothiophen-2-yl)methyl]benzoic acid (CID 116927184) is 4-[(5-bromothiophen-2-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)methyl]benzoic acid is O=C(O)c1ccc(Cc2ccc(Br)s2)cc1.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)methyl]benzoic acid?
The InChIKey is XKBTWNVTCVRNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO2S/c13-11-6-5-10(16-11)7-8-1-3-9(4-2-8)12(14)15/h1-6H,7H2,(H,14,15).
What are the key properties of 4-[(5-bromothiophen-2-yl)methyl]benzoic acid?
4-[(5-bromothiophen-2-yl)methyl]benzoic acid has a molecular weight of 297.17 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-2-yl)methyl]benzoic acid is sourced from PubChem (CID 116927184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).