4,8-dimethyl-8-oxo-8λ6-thia-4,7-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,9,11-pentaen-3-one

C12H12N2O2S — CID 134966909

IUPAC4,8-dimethyl-8-oxo-8λ6-thia-4,7-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,9,11-pentaen-3-one
SMILESCN1CC2=C(C1=O)c1ccccc1S(C)(=O)=N2
InChIInChI=1S/C12H12N2O2S/c1-14-7-9-11(12(14)15)8-5-3-4-6-10(8)17(2,16)13-9/h3-6H,7H2,1-2H3
InChIKeyHANJWCOCOQIZEA-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.34
Rot. Bonds

About 4,8-dimethyl-8-oxo-8λ6-thia-4,7-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,9,11-pentaen-3-one

4,8-dimethyl-8-oxo-8λ6-thia-4,7-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,9,11-pentaen-3-one (PubChem CID 134966909) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 4,8-dimethyl-8-oxo-8λ6-thia-4,7-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,9,11-pentaen-3-one.

Molecular Properties

Compound Name4,8-dimethyl-8-oxo-8λ6-thia-4,7-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,9,11-pentaen-3-one
PubChem CID134966909
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name4,8-dimethyl-8-oxo-8λ6-thia-4,7-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,9,11-pentaen-3-one
SMILESCN1CC2=C(C1=O)c1ccccc1S(C)(=O)=N2
InChIInChI=1S/C12H12N2O2S/c1-14-7-9-11(12(14)15)8-5-3-4-6-10(8)17(2,16)13-9/h3-6H,7H2,1-2H3
InChIKeyHANJWCOCOQIZEA-UHFFFAOYSA-N
XLogP1.34
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,8-dimethyl-8-oxo-8λ6-thia-4,7-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,9,11-pentaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-8-oxo-8λ6-thia-4,7-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,9,11-pentaen-3-one?
The IUPAC name of 4,8-dimethyl-8-oxo-8λ6-thia-4,7-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,9,11-pentaen-3-one (CID 134966909) is 4,8-dimethyl-8-oxo-8λ6-thia-4,7-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,9,11-pentaen-3-one.
What is the SMILES notation for 4,8-dimethyl-8-oxo-8λ6-thia-4,7-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,9,11-pentaen-3-one?
The canonical SMILES for 4,8-dimethyl-8-oxo-8λ6-thia-4,7-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,9,11-pentaen-3-one is CN1CC2=C(C1=O)c1ccccc1S(C)(=O)=N2.
What is the InChIKey of 4,8-dimethyl-8-oxo-8λ6-thia-4,7-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,9,11-pentaen-3-one?
The InChIKey is HANJWCOCOQIZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-14-7-9-11(12(14)15)8-5-3-4-6-10(8)17(2,16)13-9/h3-6H,7H2,1-2H3.
What are the key properties of 4,8-dimethyl-8-oxo-8λ6-thia-4,7-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,9,11-pentaen-3-one?
4,8-dimethyl-8-oxo-8λ6-thia-4,7-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,9,11-pentaen-3-one has a molecular weight of 248.31 g/mol, XLogP of 1.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-8-oxo-8λ6-thia-4,7-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,9,11-pentaen-3-one is sourced from PubChem (CID 134966909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).