8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C9H8N2OS2 — CID 9070841

IUPAC8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESO=c1[nH]cnc2sc3c(c12)CCSC3
InChIInChI=1S/C9H8N2OS2/c12-8-7-5-1-2-13-3-6(5)14-9(7)11-4-10-8/h4H,1-3H2,(H,10,11,12)
InChIKeyCCBQZJMTFVOATD-UHFFFAOYSA-N
MW224.31 g/mol
LogP1.77
Rot. Bonds

About 8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 9070841) has the molecular formula C9H8N2OS2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID9070841
Molecular FormulaC9H8N2OS2
Molecular Weight224.31 g/mol
Exact Mass224.01
IUPAC Name8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESO=c1[nH]cnc2sc3c(c12)CCSC3
InChIInChI=1S/C9H8N2OS2/c12-8-7-5-1-2-13-3-6(5)14-9(7)11-4-10-8/h4H,1-3H2,(H,10,11,12)
InChIKeyCCBQZJMTFVOATD-UHFFFAOYSA-N
XLogP1.77
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 9070841) is 8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is O=c1[nH]cnc2sc3c(c12)CCSC3.
What is the InChIKey of 8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is CCBQZJMTFVOATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS2/c12-8-7-5-1-2-13-3-6(5)14-9(7)11-4-10-8/h4H,1-3H2,(H,10,11,12).
What are the key properties of 8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 224.31 g/mol, XLogP of 1.77, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 9070841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).