4-[2-(2,5-dimethylphenoxy)ethylsulfanyl]thiophene-2-carboxylic acid

C15H16O3S2 — CID 79149167

IUPAC4-[2-(2,5-dimethylphenoxy)ethylsulfanyl]thiophene-2-carboxylic acid
SMILESCc1ccc(C)c(OCCSc2csc(C(=O)O)c2)c1
InChIInChI=1S/C15H16O3S2/c1-10-3-4-11(2)13(7-10)18-5-6-19-12-8-14(15(16)17)20-9-12/h3-4,7-9H,5-6H2,1-2H3,(H,16,17)
InChIKeyQRTONDPFRCYBSY-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.23
Rot. Bonds6

About 4-[2-(2,5-dimethylphenoxy)ethylsulfanyl]thiophene-2-carboxylic acid

4-[2-(2,5-dimethylphenoxy)ethylsulfanyl]thiophene-2-carboxylic acid (PubChem CID 79149167) has the molecular formula C15H16O3S2 and a molecular weight of 308.42 g/mol. Its IUPAC name is 4-[2-(2,5-dimethylphenoxy)ethylsulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2,5-dimethylphenoxy)ethylsulfanyl]thiophene-2-carboxylic acid
PubChem CID79149167
Molecular FormulaC15H16O3S2
Molecular Weight308.42 g/mol
Exact Mass308.05
IUPAC Name4-[2-(2,5-dimethylphenoxy)ethylsulfanyl]thiophene-2-carboxylic acid
SMILESCc1ccc(C)c(OCCSc2csc(C(=O)O)c2)c1
InChIInChI=1S/C15H16O3S2/c1-10-3-4-11(2)13(7-10)18-5-6-19-12-8-14(15(16)17)20-9-12/h3-4,7-9H,5-6H2,1-2H3,(H,16,17)
InChIKeyQRTONDPFRCYBSY-UHFFFAOYSA-N
XLogP4.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-methylphenyl)sulfanylethoxy]thiophene-2-carboxylic acid
CID 66439319
3-(2,5-dimethylphenoxy)-2-methylpropanoic acid
CID 43537634
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078
4-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
CID 22681502
2-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
CID 22682108
(2S)-5-(2,5-dimethylphenoxy)-2-methylpentanoic acid
CID 92849810
3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-N-(1-phenylethyl)propanamide
CID 42883601
2-[4-[2-(2,5-dimethylphenoxy)ethyl]piperazin-1-yl]acetic acid
CID 43521786
2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole
CID 112776296
4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid
CID 79149154
6-(2,5-dimethylphenoxy)-2-oxohexanoic acid
CID 57182380
4-[(3,4-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79140243

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dimethylphenoxy)ethylsulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[2-(2,5-dimethylphenoxy)ethylsulfanyl]thiophene-2-carboxylic acid (CID 79149167) is 4-[2-(2,5-dimethylphenoxy)ethylsulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-(2,5-dimethylphenoxy)ethylsulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-(2,5-dimethylphenoxy)ethylsulfanyl]thiophene-2-carboxylic acid is Cc1ccc(C)c(OCCSc2csc(C(=O)O)c2)c1.
What is the InChIKey of 4-[2-(2,5-dimethylphenoxy)ethylsulfanyl]thiophene-2-carboxylic acid?
The InChIKey is QRTONDPFRCYBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3S2/c1-10-3-4-11(2)13(7-10)18-5-6-19-12-8-14(15(16)17)20-9-12/h3-4,7-9H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 4-[2-(2,5-dimethylphenoxy)ethylsulfanyl]thiophene-2-carboxylic acid?
4-[2-(2,5-dimethylphenoxy)ethylsulfanyl]thiophene-2-carboxylic acid has a molecular weight of 308.42 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dimethylphenoxy)ethylsulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 79149167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).