4-bromo-3-thia-5-azatricyclo[5.2.1.02,6]deca-2(6),4-diene

C8H8BrNS — CID 112623615

IUPAC4-bromo-3-thia-5-azatricyclo[5.2.1.02,6]deca-2(6),4-diene
SMILESBrc1nc2c(s1)C1CCC2C1
InChIInChI=1S/C8H8BrNS/c9-8-10-6-4-1-2-5(3-4)7(6)11-8/h4-5H,1-3H2
InChIKeyUIZXFEGPYVODLL-UHFFFAOYSA-N
MW230.13 g/mol
LogP3.27
Rot. Bonds

About 4-bromo-3-thia-5-azatricyclo[5.2.1.02,6]deca-2(6),4-diene

4-bromo-3-thia-5-azatricyclo[5.2.1.02,6]deca-2(6),4-diene (PubChem CID 112623615) has the molecular formula C8H8BrNS and a molecular weight of 230.13 g/mol. Its IUPAC name is 4-bromo-3-thia-5-azatricyclo[5.2.1.02,6]deca-2(6),4-diene.

Molecular Properties

Compound Name4-bromo-3-thia-5-azatricyclo[5.2.1.02,6]deca-2(6),4-diene
PubChem CID112623615
Molecular FormulaC8H8BrNS
Molecular Weight230.13 g/mol
Exact Mass228.96
IUPAC Name4-bromo-3-thia-5-azatricyclo[5.2.1.02,6]deca-2(6),4-diene
SMILESBrc1nc2c(s1)C1CCC2C1
InChIInChI=1S/C8H8BrNS/c9-8-10-6-4-1-2-5(3-4)7(6)11-8/h4-5H,1-3H2
InChIKeyUIZXFEGPYVODLL-UHFFFAOYSA-N
XLogP3.27
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.13
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-thia-5-azatricyclo[5.2.1.02,6]deca-2(6),4-diene?
The IUPAC name of 4-bromo-3-thia-5-azatricyclo[5.2.1.02,6]deca-2(6),4-diene (CID 112623615) is 4-bromo-3-thia-5-azatricyclo[5.2.1.02,6]deca-2(6),4-diene.
What is the SMILES notation for 4-bromo-3-thia-5-azatricyclo[5.2.1.02,6]deca-2(6),4-diene?
The canonical SMILES for 4-bromo-3-thia-5-azatricyclo[5.2.1.02,6]deca-2(6),4-diene is Brc1nc2c(s1)C1CCC2C1.
What is the InChIKey of 4-bromo-3-thia-5-azatricyclo[5.2.1.02,6]deca-2(6),4-diene?
The InChIKey is UIZXFEGPYVODLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNS/c9-8-10-6-4-1-2-5(3-4)7(6)11-8/h4-5H,1-3H2.
What are the key properties of 4-bromo-3-thia-5-azatricyclo[5.2.1.02,6]deca-2(6),4-diene?
4-bromo-3-thia-5-azatricyclo[5.2.1.02,6]deca-2(6),4-diene has a molecular weight of 230.13 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-thia-5-azatricyclo[5.2.1.02,6]deca-2(6),4-diene is sourced from PubChem (CID 112623615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).