5-[(5-bromo-2-methylphenoxy)methyl]thiophene-2-carboxylic acid

C13H11BrO3S — CID 107283141

IUPAC5-[(5-bromo-2-methylphenoxy)methyl]thiophene-2-carboxylic acid
SMILESCc1ccc(Br)cc1OCc1ccc(C(=O)O)s1
InChIInChI=1S/C13H11BrO3S/c1-8-2-3-9(14)6-11(8)17-7-10-4-5-12(18-10)13(15)16/h2-6H,7H2,1H3,(H,15,16)
InChIKeyZYYLDZRFKAKDAH-UHFFFAOYSA-N
MW327.20 g/mol
LogP4.10
Rot. Bonds4

About 5-[(5-bromo-2-methylphenoxy)methyl]thiophene-2-carboxylic acid

5-[(5-bromo-2-methylphenoxy)methyl]thiophene-2-carboxylic acid (PubChem CID 107283141) has the molecular formula C13H11BrO3S and a molecular weight of 327.20 g/mol. Its IUPAC name is 5-[(5-bromo-2-methylphenoxy)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(5-bromo-2-methylphenoxy)methyl]thiophene-2-carboxylic acid
PubChem CID107283141
Molecular FormulaC13H11BrO3S
Molecular Weight327.20 g/mol
Exact Mass325.96
IUPAC Name5-[(5-bromo-2-methylphenoxy)methyl]thiophene-2-carboxylic acid
SMILESCc1ccc(Br)cc1OCc1ccc(C(=O)O)s1
InChIInChI=1S/C13H11BrO3S/c1-8-2-3-9(14)6-11(8)17-7-10-4-5-12(18-10)13(15)16/h2-6H,7H2,1H3,(H,15,16)
InChIKeyZYYLDZRFKAKDAH-UHFFFAOYSA-N
XLogP4.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-bromo-2-cyanophenoxy)methyl]thiophene-2-carboxylic acid
CID 83146121
5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid
CID 63416095
5-[(2-fluoro-5-methylphenoxy)methyl]thiophene-2-carboxylic acid
CID 64853998
5-[(2-tert-butyl-5-methylphenoxy)methyl]thiophene-2-carboxylic acid
CID 63416216
5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid
CID 19620547
5-[(4-cyano-2-ethoxyphenoxy)methyl]thiophene-2-carboxylic acid
CID 63380398
5-[(4-carbamoyl-2-methoxyphenoxy)methyl]thiophene-2-carboxylic acid
CID 63379921
5-(hydroperoxymethyl)thiophene-2-carboxylic acid
CID 23563914
5-[(3,5-dichlorophenoxy)methyl]thiophene-2-carboxylic acid
CID 63379886
3-(5-bromo-2-methylphenoxy)-2-hydroxy-2-methylpropanoic acid
CID 107283122
5-[(3-cyano-5-methoxyphenoxy)methyl]thiophene-2-carboxylic acid
CID 103566249
3-[(3-bromophenyl)methoxy]-4-methylbenzoic acid
CID 63464346

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-methylphenoxy)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(5-bromo-2-methylphenoxy)methyl]thiophene-2-carboxylic acid (CID 107283141) is 5-[(5-bromo-2-methylphenoxy)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(5-bromo-2-methylphenoxy)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(5-bromo-2-methylphenoxy)methyl]thiophene-2-carboxylic acid is Cc1ccc(Br)cc1OCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[(5-bromo-2-methylphenoxy)methyl]thiophene-2-carboxylic acid?
The InChIKey is ZYYLDZRFKAKDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO3S/c1-8-2-3-9(14)6-11(8)17-7-10-4-5-12(18-10)13(15)16/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 5-[(5-bromo-2-methylphenoxy)methyl]thiophene-2-carboxylic acid?
5-[(5-bromo-2-methylphenoxy)methyl]thiophene-2-carboxylic acid has a molecular weight of 327.20 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-methylphenoxy)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 107283141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).