3-bromo-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene

C10H12BrNS — CID 11651789

IUPAC3-bromo-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene
SMILESBrc1sc2c3c1CCC3CNCC2
InChIInChI=1S/C10H12BrNS/c11-10-7-2-1-6-5-12-4-3-8(13-10)9(6)7/h6,12H,1-5H2
InChIKeyABXMRAHPWLFTND-UHFFFAOYSA-N
MW258.18 g/mol
LogP2.69
Rot. Bonds

About 3-bromo-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene

3-bromo-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene (PubChem CID 11651789) has the molecular formula C10H12BrNS and a molecular weight of 258.18 g/mol. Its IUPAC name is 3-bromo-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene.

Molecular Properties

Compound Name3-bromo-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene
PubChem CID11651789
Molecular FormulaC10H12BrNS
Molecular Weight258.18 g/mol
Exact Mass256.99
IUPAC Name3-bromo-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene
SMILESBrc1sc2c3c1CCC3CNCC2
InChIInChI=1S/C10H12BrNS/c11-10-7-2-1-6-5-12-4-3-8(13-10)9(6)7/h6,12H,1-5H2
InChIKeyABXMRAHPWLFTND-UHFFFAOYSA-N
XLogP2.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.18
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene?
The IUPAC name of 3-bromo-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene (CID 11651789) is 3-bromo-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene.
What is the SMILES notation for 3-bromo-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene?
The canonical SMILES for 3-bromo-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene is Brc1sc2c3c1CCC3CNCC2.
What is the InChIKey of 3-bromo-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene?
The InChIKey is ABXMRAHPWLFTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNS/c11-10-7-2-1-6-5-12-4-3-8(13-10)9(6)7/h6,12H,1-5H2.
What are the key properties of 3-bromo-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene?
3-bromo-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene has a molecular weight of 258.18 g/mol, XLogP of 2.69, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene is sourced from PubChem (CID 11651789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).