2-methyl-3-(thiophen-2-ylmethoxy)benzoic acid

C13H12O3S — CID 82826727

IUPAC2-methyl-3-(thiophen-2-ylmethoxy)benzoic acid
SMILESCc1c(OCc2cccs2)cccc1C(=O)O
InChIInChI=1S/C13H12O3S/c1-9-11(13(14)15)5-2-6-12(9)16-8-10-4-3-7-17-10/h2-7H,8H2,1H3,(H,14,15)
InChIKeyXZDOMTGUCRFSLA-UHFFFAOYSA-N
MW248.30 g/mol
LogP3.33
Rot. Bonds4

About 2-methyl-3-(thiophen-2-ylmethoxy)benzoic acid

2-methyl-3-(thiophen-2-ylmethoxy)benzoic acid (PubChem CID 82826727) has the molecular formula C13H12O3S and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-methyl-3-(thiophen-2-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name2-methyl-3-(thiophen-2-ylmethoxy)benzoic acid
PubChem CID82826727
Molecular FormulaC13H12O3S
Molecular Weight248.30 g/mol
Exact Mass248.05
IUPAC Name2-methyl-3-(thiophen-2-ylmethoxy)benzoic acid
SMILESCc1c(OCc2cccs2)cccc1C(=O)O
InChIInChI=1S/C13H12O3S/c1-9-11(13(14)15)5-2-6-12(9)16-8-10-4-3-7-17-10/h2-7H,8H2,1H3,(H,14,15)
InChIKeyXZDOMTGUCRFSLA-UHFFFAOYSA-N
XLogP3.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(furan-3-ylmethoxy)-2-methylbenzoic acid
CID 83171984
3-[(3,4-dimethylphenyl)methoxy]-2-methylbenzoic acid
CID 82826882
3-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-2-methylbenzoic acid
CID 82827217
3-(cyanomethoxy)-2-methylbenzoic acid
CID 82829849
3-(2-cyclopropylethoxy)-2-methylbenzoic acid
CID 82827361
3-hexoxy-2-methylbenzoic acid
CID 82826739
3-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzoic acid
CID 82827126
2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 82826501
2-[(2-methoxyphenoxy)methyl]thiophene
CID 174917989
3-(2-ethyl-2-hydroxybutoxy)-2-methylbenzoic acid
CID 114491360
3-[(4-chloro-2-fluorophenyl)methoxy]-2-methylbenzoic acid
CID 114847687
(NE)-N-[1-[2-(thiophen-2-ylmethoxy)phenyl]propylidene]hydroxylamine
CID 43185543

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(thiophen-2-ylmethoxy)benzoic acid?
The IUPAC name of 2-methyl-3-(thiophen-2-ylmethoxy)benzoic acid (CID 82826727) is 2-methyl-3-(thiophen-2-ylmethoxy)benzoic acid.
What is the SMILES notation for 2-methyl-3-(thiophen-2-ylmethoxy)benzoic acid?
The canonical SMILES for 2-methyl-3-(thiophen-2-ylmethoxy)benzoic acid is Cc1c(OCc2cccs2)cccc1C(=O)O.
What is the InChIKey of 2-methyl-3-(thiophen-2-ylmethoxy)benzoic acid?
The InChIKey is XZDOMTGUCRFSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3S/c1-9-11(13(14)15)5-2-6-12(9)16-8-10-4-3-7-17-10/h2-7H,8H2,1H3,(H,14,15).
What are the key properties of 2-methyl-3-(thiophen-2-ylmethoxy)benzoic acid?
2-methyl-3-(thiophen-2-ylmethoxy)benzoic acid has a molecular weight of 248.30 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(thiophen-2-ylmethoxy)benzoic acid is sourced from PubChem (CID 82826727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).