4-[2-(oxan-2-yloxy)ethylsulfanyl]thiophene-2-carboxylic acid

C12H16O4S2 — CID 79149758

IUPAC4-[2-(oxan-2-yloxy)ethylsulfanyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(SCCOC2CCCCO2)cs1
InChIInChI=1S/C12H16O4S2/c13-12(14)10-7-9(8-18-10)17-6-5-16-11-3-1-2-4-15-11/h7-8,11H,1-6H2,(H,13,14)
InChIKeyYESHILVQSVGDQA-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.08
Rot. Bonds6

About 4-[2-(oxan-2-yloxy)ethylsulfanyl]thiophene-2-carboxylic acid

4-[2-(oxan-2-yloxy)ethylsulfanyl]thiophene-2-carboxylic acid (PubChem CID 79149758) has the molecular formula C12H16O4S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-[2-(oxan-2-yloxy)ethylsulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(oxan-2-yloxy)ethylsulfanyl]thiophene-2-carboxylic acid
PubChem CID79149758
Molecular FormulaC12H16O4S2
Molecular Weight288.39 g/mol
Exact Mass288.05
IUPAC Name4-[2-(oxan-2-yloxy)ethylsulfanyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(SCCOC2CCCCO2)cs1
InChIInChI=1S/C12H16O4S2/c13-12(14)10-7-9(8-18-10)17-6-5-16-11-3-1-2-4-15-11/h7-8,11H,1-6H2,(H,13,14)
InChIKeyYESHILVQSVGDQA-UHFFFAOYSA-N
XLogP3.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-(oxan-2-yloxy)ethylsulfanyl]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(oxan-2-yloxy)ethylsulfanyl]acetic acid
CID 61369469
4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid
CID 79149154
2-[2-(oxan-2-yloxy)ethylsulfanyl]propanoic acid
CID 61369660
2-[2-[2-[2-(oxetan-2-yloxy)ethylsulfanyl]ethylsulfanyl]ethoxy]oxane
CID 142135457
2-[2-(oxan-2-yloxy)ethylsulfanyl]butanoic acid
CID 105352822
1-[2-(oxan-2-yloxy)ethyl]-3-propan-2-ylpyrazole-5-carboxylic acid
CID 59984584
14-(oxan-2-yloxy)tetradecanoic acid
CID 54500619
2,2-difluoro-4-(oxan-2-yloxy)butanoic acid
CID 115034304
1-[2-(oxan-2-yloxy)ethyl]pyrazole-4-carboxylic acid
CID 22064747
2-(oxan-2-yloxy)ethyl carbamate
CID 22442425
2-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137152958
4-[2-(2,5-dimethylphenoxy)ethylsulfanyl]thiophene-2-carboxylic acid
CID 79149167

Frequently Asked Questions

What is the IUPAC name of 4-[2-(oxan-2-yloxy)ethylsulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[2-(oxan-2-yloxy)ethylsulfanyl]thiophene-2-carboxylic acid (CID 79149758) is 4-[2-(oxan-2-yloxy)ethylsulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-(oxan-2-yloxy)ethylsulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-(oxan-2-yloxy)ethylsulfanyl]thiophene-2-carboxylic acid is O=C(O)c1cc(SCCOC2CCCCO2)cs1.
What is the InChIKey of 4-[2-(oxan-2-yloxy)ethylsulfanyl]thiophene-2-carboxylic acid?
The InChIKey is YESHILVQSVGDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S2/c13-12(14)10-7-9(8-18-10)17-6-5-16-11-3-1-2-4-15-11/h7-8,11H,1-6H2,(H,13,14).
What are the key properties of 4-[2-(oxan-2-yloxy)ethylsulfanyl]thiophene-2-carboxylic acid?
4-[2-(oxan-2-yloxy)ethylsulfanyl]thiophene-2-carboxylic acid has a molecular weight of 288.39 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(oxan-2-yloxy)ethylsulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 79149758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).