8λ6-thia-2,7,13-triazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene 8,8-dioxide

C9H11N3O2S — CID 146372466

IUPAC8λ6-thia-2,7,13-triazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene 8,8-dioxide
SMILESO=S1(=O)NCC2CCN2c2ncccc21
InChIInChI=1S/C9H11N3O2S/c13-15(14)8-2-1-4-10-9(8)12-5-3-7(12)6-11-15/h1-2,4,7,11H,3,5-6H2
InChIKeyAMBQWLXQWBBKQX-UHFFFAOYSA-N
MW225.27 g/mol
LogP-0.05
Rot. Bonds

About 8λ6-thia-2,7,13-triazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene 8,8-dioxide

8λ6-thia-2,7,13-triazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene 8,8-dioxide (PubChem CID 146372466) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is 8λ6-thia-2,7,13-triazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene 8,8-dioxide.

Molecular Properties

Compound Name8λ6-thia-2,7,13-triazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene 8,8-dioxide
PubChem CID146372466
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Name8λ6-thia-2,7,13-triazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene 8,8-dioxide
SMILESO=S1(=O)NCC2CCN2c2ncccc21
InChIInChI=1S/C9H11N3O2S/c13-15(14)8-2-1-4-10-9(8)12-5-3-7(12)6-11-15/h1-2,4,7,11H,3,5-6H2
InChIKeyAMBQWLXQWBBKQX-UHFFFAOYSA-N
XLogP-0.05
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8λ6-thia-2,7,13-triazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene 8,8-dioxide with MolForge

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Related Compounds

(5S,6R)-5,6-dimethyl-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene 9,9-dioxide
CID 146399863
(11R)-5-(trifluoromethyl)-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide
CID 146399175
4-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide
CID 122653203
(11S)-5-chloro-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane
CID 159552987
2,7,12-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-trien-6-one
CID 141273952
1-piperidin-4-yl-2,3-dihydropyrrolo[2,3-b]pyridine
CID 117223926
4-propan-2-yl-2,3-dihydropyrido[3,2-b][1,4]thiazine 1,1-dioxide
CID 155096370
(4S)-4-methyl-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide
CID 118170673
(3aS,6aS)-1-(3-methyl-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 62254960
1-(3-hydroxy-2-pyridinyl)piperazine-2-carboxylic acid;hydrochloride
CID 71646293
1-(3-hydroxy-2-pyridinyl)piperidine-2-carboxylic acid
CID 71649558
1-[1-(3-amino-2-pyridinyl)piperidin-4-yl]piperidin-2-one
CID 71155695

Frequently Asked Questions

What is the IUPAC name of 8λ6-thia-2,7,13-triazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene 8,8-dioxide?
The IUPAC name of 8λ6-thia-2,7,13-triazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene 8,8-dioxide (CID 146372466) is 8λ6-thia-2,7,13-triazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene 8,8-dioxide.
What is the SMILES notation for 8λ6-thia-2,7,13-triazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene 8,8-dioxide?
The canonical SMILES for 8λ6-thia-2,7,13-triazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene 8,8-dioxide is O=S1(=O)NCC2CCN2c2ncccc21.
What is the InChIKey of 8λ6-thia-2,7,13-triazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene 8,8-dioxide?
The InChIKey is AMBQWLXQWBBKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c13-15(14)8-2-1-4-10-9(8)12-5-3-7(12)6-11-15/h1-2,4,7,11H,3,5-6H2.
What are the key properties of 8λ6-thia-2,7,13-triazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene 8,8-dioxide?
8λ6-thia-2,7,13-triazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene 8,8-dioxide has a molecular weight of 225.27 g/mol, XLogP of -0.05, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8λ6-thia-2,7,13-triazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene 8,8-dioxide is sourced from PubChem (CID 146372466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).