(11S)-5-isocyano-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane

C13H18N4O2S — CID 167669537

IUPAC(11S)-5-isocyano-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane
SMILESC.[C-]#[N+]c1cnc2c(c1)S(=O)(=O)NC[C@@H]1CCCCN21
InChIInChI=1S/C12H14N4O2S.CH4/c1-13-9-6-11-12(14-7-9)16-5-3-2-4-10(16)8-15-19(11,17)18;/h6-7,10,15H,2-5,8H2;1H4/t10-;/m0./s1
InChIKeyTXBBFJIIJWDOBY-PPHPATTJSA-N
MW294.38 g/mol
LogP1.92
Rot. Bonds

About (11S)-5-isocyano-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane

(11S)-5-isocyano-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane (PubChem CID 167669537) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is (11S)-5-isocyano-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane.

Molecular Properties

Compound Name(11S)-5-isocyano-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane
PubChem CID167669537
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name(11S)-5-isocyano-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane
SMILESC.[C-]#[N+]c1cnc2c(c1)S(=O)(=O)NC[C@@H]1CCCCN21
InChIInChI=1S/C12H14N4O2S.CH4/c1-13-9-6-11-12(14-7-9)16-5-3-2-4-10(16)8-15-19(11,17)18;/h6-7,10,15H,2-5,8H2;1H4/t10-;/m0./s1
InChIKeyTXBBFJIIJWDOBY-PPHPATTJSA-N
XLogP1.92
TPSA66.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (11S)-5-isocyano-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-5-isocyano-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane?
The IUPAC name of (11S)-5-isocyano-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane (CID 167669537) is (11S)-5-isocyano-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane.
What is the SMILES notation for (11S)-5-isocyano-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane?
The canonical SMILES for (11S)-5-isocyano-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane is C.[C-]#[N+]c1cnc2c(c1)S(=O)(=O)NC[C@@H]1CCCCN21.
What is the InChIKey of (11S)-5-isocyano-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane?
The InChIKey is TXBBFJIIJWDOBY-PPHPATTJSA-N. The full InChI is InChI=1S/C12H14N4O2S.CH4/c1-13-9-6-11-12(14-7-9)16-5-3-2-4-10(16)8-15-19(11,17)18;/h6-7,10,15H,2-5,8H2;1H4/t10-;/m0./s1.
What are the key properties of (11S)-5-isocyano-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane?
(11S)-5-isocyano-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane has a molecular weight of 294.38 g/mol, XLogP of 1.92, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-5-isocyano-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane is sourced from PubChem (CID 167669537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).