(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone

C12H14BrNOS — CID 80677674

IUPAC(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1C2CCC1CC(Br)C2
InChIInChI=1S/C12H14BrNOS/c13-9-5-10-1-2-11(6-9)14(10)12(15)8-3-4-16-7-8/h3-4,7,9-11H,1-2,5-6H2
InChIKeyMSGAGYGPXMLGRH-UHFFFAOYSA-N
MW300.22 g/mol
LogP3.28
Rot. Bonds1

About (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone

(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone (PubChem CID 80677674) has the molecular formula C12H14BrNOS and a molecular weight of 300.22 g/mol. Its IUPAC name is (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone.

Molecular Properties

Compound Name(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone
PubChem CID80677674
Molecular FormulaC12H14BrNOS
Molecular Weight300.22 g/mol
Exact Mass299.00
IUPAC Name(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1C2CCC1CC(Br)C2
InChIInChI=1S/C12H14BrNOS/c13-9-5-10-1-2-11(6-9)14(10)12(15)8-3-4-16-7-8/h3-4,7,9-11H,1-2,5-6H2
InChIKeyMSGAGYGPXMLGRH-UHFFFAOYSA-N
XLogP3.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone?
The IUPAC name of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone (CID 80677674) is (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone.
What is the SMILES notation for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone?
The canonical SMILES for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone is O=C(c1ccsc1)N1C2CCC1CC(Br)C2.
What is the InChIKey of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone?
The InChIKey is MSGAGYGPXMLGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNOS/c13-9-5-10-1-2-11(6-9)14(10)12(15)8-3-4-16-7-8/h3-4,7,9-11H,1-2,5-6H2.
What are the key properties of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone?
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone has a molecular weight of 300.22 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone is sourced from PubChem (CID 80677674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).