4-(1-bromo-1-thieno[3,2-b]thiophen-5-ylpropan-2-yl)pyridine

C14H12BrNS2 — CID 80739254

IUPAC4-(1-bromo-1-thieno[3,2-b]thiophen-5-ylpropan-2-yl)pyridine
SMILESCC(c1ccncc1)C(Br)c1cc2sccc2s1
InChIInChI=1S/C14H12BrNS2/c1-9(10-2-5-16-6-3-10)14(15)13-8-12-11(18-13)4-7-17-12/h2-9,14H,1H3
InChIKeyUCDQJYCMLLHELJ-UHFFFAOYSA-N
MW338.30 g/mol
LogP5.60
Rot. Bonds3

About 4-(1-bromo-1-thieno[3,2-b]thiophen-5-ylpropan-2-yl)pyridine

4-(1-bromo-1-thieno[3,2-b]thiophen-5-ylpropan-2-yl)pyridine (PubChem CID 80739254) has the molecular formula C14H12BrNS2 and a molecular weight of 338.30 g/mol. Its IUPAC name is 4-(1-bromo-1-thieno[3,2-b]thiophen-5-ylpropan-2-yl)pyridine.

Molecular Properties

Compound Name4-(1-bromo-1-thieno[3,2-b]thiophen-5-ylpropan-2-yl)pyridine
PubChem CID80739254
Molecular FormulaC14H12BrNS2
Molecular Weight338.30 g/mol
Exact Mass336.96
IUPAC Name4-(1-bromo-1-thieno[3,2-b]thiophen-5-ylpropan-2-yl)pyridine
SMILESCC(c1ccncc1)C(Br)c1cc2sccc2s1
InChIInChI=1S/C14H12BrNS2/c1-9(10-2-5-16-6-3-10)14(15)13-8-12-11(18-13)4-7-17-12/h2-9,14H,1H3
InChIKeyUCDQJYCMLLHELJ-UHFFFAOYSA-N
XLogP5.60
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.30
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-bromo-1-thieno[3,2-b]thiophen-5-ylpropan-2-yl)pyridine?
The IUPAC name of 4-(1-bromo-1-thieno[3,2-b]thiophen-5-ylpropan-2-yl)pyridine (CID 80739254) is 4-(1-bromo-1-thieno[3,2-b]thiophen-5-ylpropan-2-yl)pyridine.
What is the SMILES notation for 4-(1-bromo-1-thieno[3,2-b]thiophen-5-ylpropan-2-yl)pyridine?
The canonical SMILES for 4-(1-bromo-1-thieno[3,2-b]thiophen-5-ylpropan-2-yl)pyridine is CC(c1ccncc1)C(Br)c1cc2sccc2s1.
What is the InChIKey of 4-(1-bromo-1-thieno[3,2-b]thiophen-5-ylpropan-2-yl)pyridine?
The InChIKey is UCDQJYCMLLHELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNS2/c1-9(10-2-5-16-6-3-10)14(15)13-8-12-11(18-13)4-7-17-12/h2-9,14H,1H3.
What are the key properties of 4-(1-bromo-1-thieno[3,2-b]thiophen-5-ylpropan-2-yl)pyridine?
4-(1-bromo-1-thieno[3,2-b]thiophen-5-ylpropan-2-yl)pyridine has a molecular weight of 338.30 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromo-1-thieno[3,2-b]thiophen-5-ylpropan-2-yl)pyridine is sourced from PubChem (CID 80739254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).