10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one

C9H8N2OS — CID 51657733

IUPAC10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one
SMILESO=c1c2c(nc3sccn13)CCC2
InChIInChI=1S/C9H8N2OS/c12-8-6-2-1-3-7(6)10-9-11(8)4-5-13-9/h4-5H,1-3H2
InChIKeyKISNPUIMYFZTAQ-UHFFFAOYSA-N
MW192.24 g/mol
LogP1.24
Rot. Bonds

About 10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one

10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one (PubChem CID 51657733) has the molecular formula C9H8N2OS and a molecular weight of 192.24 g/mol. Its IUPAC name is 10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one.

Molecular Properties

Compound Name10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one
PubChem CID51657733
Molecular FormulaC9H8N2OS
Molecular Weight192.24 g/mol
Exact Mass192.04
IUPAC Name10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one
SMILESO=c1c2c(nc3sccn13)CCC2
InChIInChI=1S/C9H8N2OS/c12-8-6-2-1-3-7(6)10-9-11(8)4-5-13-9/h4-5H,1-3H2
InChIKeyKISNPUIMYFZTAQ-UHFFFAOYSA-N
XLogP1.24
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one?
The IUPAC name of 10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one (CID 51657733) is 10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one.
What is the SMILES notation for 10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one?
The canonical SMILES for 10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one is O=c1c2c(nc3sccn13)CCC2.
What is the InChIKey of 10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one?
The InChIKey is KISNPUIMYFZTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS/c12-8-6-2-1-3-7(6)10-9-11(8)4-5-13-9/h4-5H,1-3H2.
What are the key properties of 10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one?
10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one has a molecular weight of 192.24 g/mol, XLogP of 1.24, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one is sourced from PubChem (CID 51657733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).