8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C10H6N2S — CID 12534759

IUPAC8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1cc2sc3ccncc3c2cn1
InChIInChI=1S/C10H6N2S/c1-3-11-5-7-8-6-12-4-2-10(8)13-9(1)7/h1-6H
InChIKeyGYAQCYAPVVJKNJ-UHFFFAOYSA-N
MW186.24 g/mol
LogP2.84
Rot. Bonds

About 8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 12534759) has the molecular formula C10H6N2S and a molecular weight of 186.24 g/mol. Its IUPAC name is 8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID12534759
Molecular FormulaC10H6N2S
Molecular Weight186.24 g/mol
Exact Mass186.03
IUPAC Name8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1cc2sc3ccncc3c2cn1
InChIInChI=1S/C10H6N2S/c1-3-11-5-7-8-6-12-4-2-10(8)13-9(1)7/h1-6H
InChIKeyGYAQCYAPVVJKNJ-UHFFFAOYSA-N
XLogP2.84
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 12534759) is 8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is c1cc2sc3ccncc3c2cn1.
What is the InChIKey of 8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is GYAQCYAPVVJKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2S/c1-3-11-5-7-8-6-12-4-2-10(8)13-9(1)7/h1-6H.
What are the key properties of 8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 186.24 g/mol, XLogP of 2.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 12534759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).