4-thia-10-azabicyclo[5.5.0]dodeca-1(12),2,6,8,10-pentaene;hydrobromide

C10H10BrNS — CID 162319660

IUPAC4-thia-10-azabicyclo[5.5.0]dodeca-1(12),2,6,8,10-pentaene;hydrobromide
SMILESBr.C1=CC2=CCSC=CC2=CC=N1
InChIInChI=1S/C10H9NS.BrH/c1-5-11-6-2-10-4-8-12-7-3-9(1)10;/h1-7H,8H2;1H
InChIKeyIPBJEFVGUDFNSF-UHFFFAOYSA-N
MW256.17 g/mol
LogP3.28
Rot. Bonds

About 4-thia-10-azabicyclo[5.5.0]dodeca-1(12),2,6,8,10-pentaene;hydrobromide

4-thia-10-azabicyclo[5.5.0]dodeca-1(12),2,6,8,10-pentaene;hydrobromide (PubChem CID 162319660) has the molecular formula C10H10BrNS and a molecular weight of 256.17 g/mol. Its IUPAC name is 4-thia-10-azabicyclo[5.5.0]dodeca-1(12),2,6,8,10-pentaene;hydrobromide.

Molecular Properties

Compound Name4-thia-10-azabicyclo[5.5.0]dodeca-1(12),2,6,8,10-pentaene;hydrobromide
PubChem CID162319660
Molecular FormulaC10H10BrNS
Molecular Weight256.17 g/mol
Exact Mass254.97
IUPAC Name4-thia-10-azabicyclo[5.5.0]dodeca-1(12),2,6,8,10-pentaene;hydrobromide
SMILESBr.C1=CC2=CCSC=CC2=CC=N1
InChIInChI=1S/C10H9NS.BrH/c1-5-11-6-2-10-4-8-12-7-3-9(1)10;/h1-7H,8H2;1H
InChIKeyIPBJEFVGUDFNSF-UHFFFAOYSA-N
XLogP3.28
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.17
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-thia-10-azabicyclo[5.5.0]dodeca-1(12),2,6,8,10-pentaene;hydrobromide?
The IUPAC name of 4-thia-10-azabicyclo[5.5.0]dodeca-1(12),2,6,8,10-pentaene;hydrobromide (CID 162319660) is 4-thia-10-azabicyclo[5.5.0]dodeca-1(12),2,6,8,10-pentaene;hydrobromide.
What is the SMILES notation for 4-thia-10-azabicyclo[5.5.0]dodeca-1(12),2,6,8,10-pentaene;hydrobromide?
The canonical SMILES for 4-thia-10-azabicyclo[5.5.0]dodeca-1(12),2,6,8,10-pentaene;hydrobromide is Br.C1=CC2=CCSC=CC2=CC=N1.
What is the InChIKey of 4-thia-10-azabicyclo[5.5.0]dodeca-1(12),2,6,8,10-pentaene;hydrobromide?
The InChIKey is IPBJEFVGUDFNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NS.BrH/c1-5-11-6-2-10-4-8-12-7-3-9(1)10;/h1-7H,8H2;1H.
What are the key properties of 4-thia-10-azabicyclo[5.5.0]dodeca-1(12),2,6,8,10-pentaene;hydrobromide?
4-thia-10-azabicyclo[5.5.0]dodeca-1(12),2,6,8,10-pentaene;hydrobromide has a molecular weight of 256.17 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thia-10-azabicyclo[5.5.0]dodeca-1(12),2,6,8,10-pentaene;hydrobromide is sourced from PubChem (CID 162319660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).