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

C17H20O3S — CID 63416216

IUPAC5-[(2-tert-butyl-5-methylphenoxy)methyl]thiophene-2-carboxylic acid
SMILESCc1ccc(C(C)(C)C)c(OCc2ccc(C(=O)O)s2)c1
InChIInChI=1S/C17H20O3S/c1-11-5-7-13(17(2,3)4)14(9-11)20-10-12-6-8-15(21-12)16(18)19/h5-9H,10H2,1-4H3,(H,18,19)
InChIKeyMJCVSCFKXGPQMU-UHFFFAOYSA-N
MW304.41 g/mol
LogP4.63
Rot. Bonds4

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

5-[(2-tert-butyl-5-methylphenoxy)methyl]thiophene-2-carboxylic acid (PubChem CID 63416216) has the molecular formula C17H20O3S and a molecular weight of 304.41 g/mol. Its IUPAC name is 5-[(2-tert-butyl-5-methylphenoxy)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-tert-butyl-5-methylphenoxy)methyl]thiophene-2-carboxylic acid
PubChem CID63416216
Molecular FormulaC17H20O3S
Molecular Weight304.41 g/mol
Exact Mass304.11
IUPAC Name5-[(2-tert-butyl-5-methylphenoxy)methyl]thiophene-2-carboxylic acid
SMILESCc1ccc(C(C)(C)C)c(OCc2ccc(C(=O)O)s2)c1
InChIInChI=1S/C17H20O3S/c1-11-5-7-13(17(2,3)4)14(9-11)20-10-12-6-8-15(21-12)16(18)19/h5-9H,10H2,1-4H3,(H,18,19)
InChIKeyMJCVSCFKXGPQMU-UHFFFAOYSA-N
XLogP4.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-tert-butyl-5-methylphenoxy)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(2-tert-butyl-5-methylphenoxy)methyl]thiophene-2-carboxylic acid (CID 63416216) is 5-[(2-tert-butyl-5-methylphenoxy)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(2-tert-butyl-5-methylphenoxy)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(2-tert-butyl-5-methylphenoxy)methyl]thiophene-2-carboxylic acid is Cc1ccc(C(C)(C)C)c(OCc2ccc(C(=O)O)s2)c1.
What is the InChIKey of 5-[(2-tert-butyl-5-methylphenoxy)methyl]thiophene-2-carboxylic acid?
The InChIKey is MJCVSCFKXGPQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3S/c1-11-5-7-13(17(2,3)4)14(9-11)20-10-12-6-8-15(21-12)16(18)19/h5-9H,10H2,1-4H3,(H,18,19).
What are the key properties of 5-[(2-tert-butyl-5-methylphenoxy)methyl]thiophene-2-carboxylic acid?
5-[(2-tert-butyl-5-methylphenoxy)methyl]thiophene-2-carboxylic acid has a molecular weight of 304.41 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-tert-butyl-5-methylphenoxy)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63416216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).