3-[(4-tert-butylphenyl)methoxy]thiophene-2-carboxylic acid

C16H18O3S — CID 1483473

IUPAC3-[(4-tert-butylphenyl)methoxy]thiophene-2-carboxylic acid
SMILESCC(C)(C)c1ccc(COc2ccsc2C(=O)O)cc1
InChIInChI=1S/C16H18O3S/c1-16(2,3)12-6-4-11(5-7-12)10-19-13-8-9-20-14(13)15(17)18/h4-9H,10H2,1-3H3,(H,17,18)
InChIKeyXEHCQEAFPAXMLR-UHFFFAOYSA-N
MW290.38 g/mol
LogP4.32
Rot. Bonds4

About 3-[(4-tert-butylphenyl)methoxy]thiophene-2-carboxylic acid

3-[(4-tert-butylphenyl)methoxy]thiophene-2-carboxylic acid (PubChem CID 1483473) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methoxy]thiophene-2-carboxylic acid
PubChem CID1483473
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name3-[(4-tert-butylphenyl)methoxy]thiophene-2-carboxylic acid
SMILESCC(C)(C)c1ccc(COc2ccsc2C(=O)O)cc1
InChIInChI=1S/C16H18O3S/c1-16(2,3)12-6-4-11(5-7-12)10-19-13-8-9-20-14(13)15(17)18/h4-9H,10H2,1-3H3,(H,17,18)
InChIKeyXEHCQEAFPAXMLR-UHFFFAOYSA-N
XLogP4.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methoxy]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-tert-butylphenyl)methoxy]thiophene-2-carboxylic acid (CID 1483473) is 3-[(4-tert-butylphenyl)methoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-tert-butylphenyl)methoxy]thiophene-2-carboxylic acid is CC(C)(C)c1ccc(COc2ccsc2C(=O)O)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methoxy]thiophene-2-carboxylic acid?
The InChIKey is XEHCQEAFPAXMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S/c1-16(2,3)12-6-4-11(5-7-12)10-19-13-8-9-20-14(13)15(17)18/h4-9H,10H2,1-3H3,(H,17,18).
What are the key properties of 3-[(4-tert-butylphenyl)methoxy]thiophene-2-carboxylic acid?
3-[(4-tert-butylphenyl)methoxy]thiophene-2-carboxylic acid has a molecular weight of 290.38 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 1483473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).