3-hexylthieno[3,2-b]thiophene-5-carboxylic acid

C13H16O2S2 — CID 53258899

IUPAC3-hexylthieno[3,2-b]thiophene-5-carboxylic acid
SMILESCCCCCCc1csc2cc(C(=O)O)sc12
InChIInChI=1S/C13H16O2S2/c1-2-3-4-5-6-9-8-16-10-7-11(13(14)15)17-12(9)10/h7-8H,2-6H2,1H3,(H,14,15)
InChIKeyUFISGCZAXADFTA-UHFFFAOYSA-N
MW268.40 g/mol
LogP4.78
Rot. Bonds6

About 3-hexylthieno[3,2-b]thiophene-5-carboxylic acid

3-hexylthieno[3,2-b]thiophene-5-carboxylic acid (PubChem CID 53258899) has the molecular formula C13H16O2S2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 3-hexylthieno[3,2-b]thiophene-5-carboxylic acid.

Molecular Properties

Compound Name3-hexylthieno[3,2-b]thiophene-5-carboxylic acid
PubChem CID53258899
Molecular FormulaC13H16O2S2
Molecular Weight268.40 g/mol
Exact Mass268.06
IUPAC Name3-hexylthieno[3,2-b]thiophene-5-carboxylic acid
SMILESCCCCCCc1csc2cc(C(=O)O)sc12
InChIInChI=1S/C13H16O2S2/c1-2-3-4-5-6-9-8-16-10-7-11(13(14)15)17-12(9)10/h7-8H,2-6H2,1H3,(H,14,15)
InChIKeyUFISGCZAXADFTA-UHFFFAOYSA-N
XLogP4.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexylthieno[3,2-b]thiophene-5-carboxylic acid?
The IUPAC name of 3-hexylthieno[3,2-b]thiophene-5-carboxylic acid (CID 53258899) is 3-hexylthieno[3,2-b]thiophene-5-carboxylic acid.
What is the SMILES notation for 3-hexylthieno[3,2-b]thiophene-5-carboxylic acid?
The canonical SMILES for 3-hexylthieno[3,2-b]thiophene-5-carboxylic acid is CCCCCCc1csc2cc(C(=O)O)sc12.
What is the InChIKey of 3-hexylthieno[3,2-b]thiophene-5-carboxylic acid?
The InChIKey is UFISGCZAXADFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S2/c1-2-3-4-5-6-9-8-16-10-7-11(13(14)15)17-12(9)10/h7-8H,2-6H2,1H3,(H,14,15).
What are the key properties of 3-hexylthieno[3,2-b]thiophene-5-carboxylic acid?
3-hexylthieno[3,2-b]thiophene-5-carboxylic acid has a molecular weight of 268.40 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylthieno[3,2-b]thiophene-5-carboxylic acid is sourced from PubChem (CID 53258899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).