4-[(3,4-dimethylphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid

C15H16O2S2 — CID 80730471

IUPAC4-[(3,4-dimethylphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1ccc(SCc2cc(C(=O)O)sc2C)cc1C
InChIInChI=1S/C15H16O2S2/c1-9-4-5-13(6-10(9)2)18-8-12-7-14(15(16)17)19-11(12)3/h4-7H,8H2,1-3H3,(H,16,17)
InChIKeyXCGHEICJEPVCNB-UHFFFAOYSA-N
MW292.43 g/mol
LogP4.66
Rot. Bonds4

About 4-[(3,4-dimethylphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid

4-[(3,4-dimethylphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 80730471) has the molecular formula C15H16O2S2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 4-[(3,4-dimethylphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3,4-dimethylphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
PubChem CID80730471
Molecular FormulaC15H16O2S2
Molecular Weight292.43 g/mol
Exact Mass292.06
IUPAC Name4-[(3,4-dimethylphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1ccc(SCc2cc(C(=O)O)sc2C)cc1C
InChIInChI=1S/C15H16O2S2/c1-9-4-5-13(6-10(9)2)18-8-12-7-14(15(16)17)19-11(12)3/h4-7H,8H2,1-3H3,(H,16,17)
InChIKeyXCGHEICJEPVCNB-UHFFFAOYSA-N
XLogP4.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethylphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[(3,4-dimethylphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid (CID 80730471) is 4-[(3,4-dimethylphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(3,4-dimethylphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[(3,4-dimethylphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid is Cc1ccc(SCc2cc(C(=O)O)sc2C)cc1C.
What is the InChIKey of 4-[(3,4-dimethylphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is XCGHEICJEPVCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2S2/c1-9-4-5-13(6-10(9)2)18-8-12-7-14(15(16)17)19-11(12)3/h4-7H,8H2,1-3H3,(H,16,17).
What are the key properties of 4-[(3,4-dimethylphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid?
4-[(3,4-dimethylphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 292.43 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethylphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 80730471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).