6-bromo-9-thia-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one

C11H10BrNOS — CID 172824859

IUPAC6-bromo-9-thia-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one
SMILESO=C1Cc2cc(Br)cc3c2N1CCCS3
InChIInChI=1S/C11H10BrNOS/c12-8-4-7-5-10(14)13-2-1-3-15-9(6-8)11(7)13/h4,6H,1-3,5H2
InChIKeyUSJOWDMYNNQBJY-UHFFFAOYSA-N
MW284.18 g/mol
LogP2.83
Rot. Bonds

About 6-bromo-9-thia-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one

6-bromo-9-thia-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one (PubChem CID 172824859) has the molecular formula C11H10BrNOS and a molecular weight of 284.18 g/mol. Its IUPAC name is 6-bromo-9-thia-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one.

Molecular Properties

Compound Name6-bromo-9-thia-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one
PubChem CID172824859
Molecular FormulaC11H10BrNOS
Molecular Weight284.18 g/mol
Exact Mass282.97
IUPAC Name6-bromo-9-thia-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one
SMILESO=C1Cc2cc(Br)cc3c2N1CCCS3
InChIInChI=1S/C11H10BrNOS/c12-8-4-7-5-10(14)13-2-1-3-15-9(6-8)11(7)13/h4,6H,1-3,5H2
InChIKeyUSJOWDMYNNQBJY-UHFFFAOYSA-N
XLogP2.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.18
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-9-thia-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one?
The IUPAC name of 6-bromo-9-thia-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one (CID 172824859) is 6-bromo-9-thia-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one.
What is the SMILES notation for 6-bromo-9-thia-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one?
The canonical SMILES for 6-bromo-9-thia-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one is O=C1Cc2cc(Br)cc3c2N1CCCS3.
What is the InChIKey of 6-bromo-9-thia-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one?
The InChIKey is USJOWDMYNNQBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNOS/c12-8-4-7-5-10(14)13-2-1-3-15-9(6-8)11(7)13/h4,6H,1-3,5H2.
What are the key properties of 6-bromo-9-thia-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one?
6-bromo-9-thia-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one has a molecular weight of 284.18 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-9-thia-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one is sourced from PubChem (CID 172824859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).