2-[(3,5-dimethylphenyl)-hydroxymethyl]thiophene-3-carboxylic acid

C14H14O3S — CID 107432220

IUPAC2-[(3,5-dimethylphenyl)-hydroxymethyl]thiophene-3-carboxylic acid
SMILESCc1cc(C)cc(C(O)c2sccc2C(=O)O)c1
InChIInChI=1S/C14H14O3S/c1-8-5-9(2)7-10(6-8)12(15)13-11(14(16)17)3-4-18-13/h3-7,12,15H,1-2H3,(H,16,17)
InChIKeyIEYOEDTWUXQTNY-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.14
Rot. Bonds3

About 2-[(3,5-dimethylphenyl)-hydroxymethyl]thiophene-3-carboxylic acid

2-[(3,5-dimethylphenyl)-hydroxymethyl]thiophene-3-carboxylic acid (PubChem CID 107432220) has the molecular formula C14H14O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)-hydroxymethyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)-hydroxymethyl]thiophene-3-carboxylic acid
PubChem CID107432220
Molecular FormulaC14H14O3S
Molecular Weight262.33 g/mol
Exact Mass262.07
IUPAC Name2-[(3,5-dimethylphenyl)-hydroxymethyl]thiophene-3-carboxylic acid
SMILESCc1cc(C)cc(C(O)c2sccc2C(=O)O)c1
InChIInChI=1S/C14H14O3S/c1-8-5-9(2)7-10(6-8)12(15)13-11(14(16)17)3-4-18-13/h3-7,12,15H,1-2H3,(H,16,17)
InChIKeyIEYOEDTWUXQTNY-UHFFFAOYSA-N
XLogP3.14
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]thiophene-3-carboxylic acid
CID 107432637
2-[hydroxy-(4-propan-2-yloxyphenyl)methyl]thiophene-3-carboxylic acid
CID 107432058
2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid
CID 107432176
2-[(3-cyclopropylphenyl)-hydroxymethyl]thiophene-3-carboxylic acid
CID 107432406
2-[furan-2-yl(hydroxy)methyl]thiophene-3-carboxylic acid
CID 107432097
2-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]thiophene-3-carboxylic acid
CID 107432672
2-(1-amino-2-methylpropyl)thiophene-3-carboxylic acid
CID 154602976
2-(1,2-dihydroxy-3-sulfanylpropyl)thiophene-3-carboxylic acid
CID 170819462
2-[(3-bromofuran-2-yl)-hydroxymethyl]thiophene-3-carboxylic acid
CID 107432708
2-[2-(tert-butylamino)-1-hydroxyethyl]thiophene-3-carboxylic acid
CID 107446443
(2,6-dimethyl-4-pyridinyl)-(3-methylthiophen-2-yl)methanol
CID 107502869
(3-bromothiophen-2-yl)-(2,6-dimethyl-4-pyridinyl)methanol
CID 107502982

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)-hydroxymethyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-[(3,5-dimethylphenyl)-hydroxymethyl]thiophene-3-carboxylic acid (CID 107432220) is 2-[(3,5-dimethylphenyl)-hydroxymethyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)-hydroxymethyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(3,5-dimethylphenyl)-hydroxymethyl]thiophene-3-carboxylic acid is Cc1cc(C)cc(C(O)c2sccc2C(=O)O)c1.
What is the InChIKey of 2-[(3,5-dimethylphenyl)-hydroxymethyl]thiophene-3-carboxylic acid?
The InChIKey is IEYOEDTWUXQTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S/c1-8-5-9(2)7-10(6-8)12(15)13-11(14(16)17)3-4-18-13/h3-7,12,15H,1-2H3,(H,16,17).
What are the key properties of 2-[(3,5-dimethylphenyl)-hydroxymethyl]thiophene-3-carboxylic acid?
2-[(3,5-dimethylphenyl)-hydroxymethyl]thiophene-3-carboxylic acid has a molecular weight of 262.33 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)-hydroxymethyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 107432220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).