3-[(2-methyl-5-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid

C16H18O3S — CID 63641040

IUPAC3-[(2-methyl-5-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid
SMILESCc1ccc(C(C)C)cc1OCc1ccsc1C(=O)O
InChIInChI=1S/C16H18O3S/c1-10(2)12-5-4-11(3)14(8-12)19-9-13-6-7-20-15(13)16(17)18/h4-8,10H,9H2,1-3H3,(H,17,18)
InChIKeyAPSMDVCMXGNIBZ-UHFFFAOYSA-N
MW290.38 g/mol
LogP4.46
Rot. Bonds5

About 3-[(2-methyl-5-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid

3-[(2-methyl-5-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid (PubChem CID 63641040) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is 3-[(2-methyl-5-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methyl-5-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid
PubChem CID63641040
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name3-[(2-methyl-5-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid
SMILESCc1ccc(C(C)C)cc1OCc1ccsc1C(=O)O
InChIInChI=1S/C16H18O3S/c1-10(2)12-5-4-11(3)14(8-12)19-9-13-6-7-20-15(13)16(17)18/h4-8,10H,9H2,1-3H3,(H,17,18)
InChIKeyAPSMDVCMXGNIBZ-UHFFFAOYSA-N
XLogP4.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid
CID 63639324
3-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene-2-carboxylic acid
CID 63640875
3-[(5-fluoro-2-methylphenyl)methoxy]thiophene-2-carboxylic acid
CID 105369830
3-[(4,5-dimethoxy-2-methylphenyl)methoxy]thiophene-2-carboxylic acid
CID 63338580
2-chloro-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazole
CID 80607054
(2-methyl-5-propan-2-ylphenyl) hydrogen carbonate
CID 165362768
3-[(3,4-dimethylphenyl)methoxy]thiophene-2-carboxylic acid
CID 63336500
3-[(4-fluoro-2-methylphenyl)methoxy]thiophene-2-carboxylic acid
CID 114345680
[5-methyl-4-[(2-methyl-5-propan-2-ylphenoxy)methyl]thiophen-2-yl]methanamine
CID 80733492
methyl 2-[(2-methyl-5-propan-2-ylphenoxy)methyl]furan-3-carboxylate
CID 55512098
3,3-dimethyl-1-(2-methyl-5-propan-2-ylphenoxy)butan-2-one
CID 60623601
3-[(6-methyl-3-pyridinyl)oxymethyl]thiophene-2-carboxylic acid
CID 63640004

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-5-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2-methyl-5-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid (CID 63641040) is 3-[(2-methyl-5-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methyl-5-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2-methyl-5-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid is Cc1ccc(C(C)C)cc1OCc1ccsc1C(=O)O.
What is the InChIKey of 3-[(2-methyl-5-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid?
The InChIKey is APSMDVCMXGNIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S/c1-10(2)12-5-4-11(3)14(8-12)19-9-13-6-7-20-15(13)16(17)18/h4-8,10H,9H2,1-3H3,(H,17,18).
What are the key properties of 3-[(2-methyl-5-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid?
3-[(2-methyl-5-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid has a molecular weight of 290.38 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-5-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63641040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).