3-bromo-6-octylthieno[3,2-b]thiophene-5-carboxylic acid

C15H19BrO2S2 — CID 53258793

IUPAC3-bromo-6-octylthieno[3,2-b]thiophene-5-carboxylic acid
SMILESCCCCCCCCc1c(C(=O)O)sc2c(Br)csc12
InChIInChI=1S/C15H19BrO2S2/c1-2-3-4-5-6-7-8-10-12-14(11(16)9-19-12)20-13(10)15(17)18/h9H,2-8H2,1H3,(H,17,18)
InChIKeyROIRRXSSPDWUDS-UHFFFAOYSA-N
MW375.35 g/mol
LogP6.33
Rot. Bonds8

About 3-bromo-6-octylthieno[3,2-b]thiophene-5-carboxylic acid

3-bromo-6-octylthieno[3,2-b]thiophene-5-carboxylic acid (PubChem CID 53258793) has the molecular formula C15H19BrO2S2 and a molecular weight of 375.35 g/mol. Its IUPAC name is 3-bromo-6-octylthieno[3,2-b]thiophene-5-carboxylic acid.

Molecular Properties

Compound Name3-bromo-6-octylthieno[3,2-b]thiophene-5-carboxylic acid
PubChem CID53258793
Molecular FormulaC15H19BrO2S2
Molecular Weight375.35 g/mol
Exact Mass374.00
IUPAC Name3-bromo-6-octylthieno[3,2-b]thiophene-5-carboxylic acid
SMILESCCCCCCCCc1c(C(=O)O)sc2c(Br)csc12
InChIInChI=1S/C15H19BrO2S2/c1-2-3-4-5-6-7-8-10-12-14(11(16)9-19-12)20-13(10)15(17)18/h9H,2-8H2,1H3,(H,17,18)
InChIKeyROIRRXSSPDWUDS-UHFFFAOYSA-N
XLogP6.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.35
LogP ≤ 56.33
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-bromo-6-octylthieno[3,2-b]thiophene-5-carboxylic acid?
The IUPAC name of 3-bromo-6-octylthieno[3,2-b]thiophene-5-carboxylic acid (CID 53258793) is 3-bromo-6-octylthieno[3,2-b]thiophene-5-carboxylic acid.
What is the SMILES notation for 3-bromo-6-octylthieno[3,2-b]thiophene-5-carboxylic acid?
The canonical SMILES for 3-bromo-6-octylthieno[3,2-b]thiophene-5-carboxylic acid is CCCCCCCCc1c(C(=O)O)sc2c(Br)csc12.
What is the InChIKey of 3-bromo-6-octylthieno[3,2-b]thiophene-5-carboxylic acid?
The InChIKey is ROIRRXSSPDWUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO2S2/c1-2-3-4-5-6-7-8-10-12-14(11(16)9-19-12)20-13(10)15(17)18/h9H,2-8H2,1H3,(H,17,18).
What are the key properties of 3-bromo-6-octylthieno[3,2-b]thiophene-5-carboxylic acid?
3-bromo-6-octylthieno[3,2-b]thiophene-5-carboxylic acid has a molecular weight of 375.35 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-octylthieno[3,2-b]thiophene-5-carboxylic acid is sourced from PubChem (CID 53258793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).