8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile

C12H14N4O2S — CID 146372302

IUPAC8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile
SMILESN#Cc1cnc2c(c1)S(=O)(=O)NCC1CCCCN21
InChIInChI=1S/C12H14N4O2S/c13-6-9-5-11-12(14-7-9)16-4-2-1-3-10(16)8-15-19(11,17)18/h5,7,10,15H,1-4,8H2
InChIKeyDDVFWHLAFMLNOF-UHFFFAOYSA-N
MW278.34 g/mol
LogP0.60
Rot. Bonds

About 8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile

8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile (PubChem CID 146372302) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile.

Molecular Properties

Compound Name8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile
PubChem CID146372302
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile
SMILESN#Cc1cnc2c(c1)S(=O)(=O)NCC1CCCCN21
InChIInChI=1S/C12H14N4O2S/c13-6-9-5-11-12(14-7-9)16-4-2-1-3-10(16)8-15-19(11,17)18/h5,7,10,15H,1-4,8H2
InChIKeyDDVFWHLAFMLNOF-UHFFFAOYSA-N
XLogP0.60
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile?
The IUPAC name of 8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile (CID 146372302) is 8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile.
What is the SMILES notation for 8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile?
The canonical SMILES for 8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile is N#Cc1cnc2c(c1)S(=O)(=O)NCC1CCCCN21.
What is the InChIKey of 8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile?
The InChIKey is DDVFWHLAFMLNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c13-6-9-5-11-12(14-7-9)16-4-2-1-3-10(16)8-15-19(11,17)18/h5,7,10,15H,1-4,8H2.
What are the key properties of 8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile?
8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile has a molecular weight of 278.34 g/mol, XLogP of 0.60, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile is sourced from PubChem (CID 146372302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).