7,11-dithia-2-azatricyclo[8.4.0.03,8]tetradeca-1,3,5,8,13-pentaene

C11H9NS2 — CID 70285539

IUPAC7,11-dithia-2-azatricyclo[8.4.0.03,8]tetradeca-1,3,5,8,13-pentaene
SMILESC1=CSC2=CC3SCC=CC3=NC2=C1
InChIInChI=1S/C11H9NS2/c1-3-8-10(13-5-1)7-11-9(12-8)4-2-6-14-11/h1-5,7,11H,6H2
InChIKeyNNEDTEMHOQRRMH-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.14
Rot. Bonds

About 7,11-dithia-2-azatricyclo[8.4.0.03,8]tetradeca-1,3,5,8,13-pentaene

7,11-dithia-2-azatricyclo[8.4.0.03,8]tetradeca-1,3,5,8,13-pentaene (PubChem CID 70285539) has the molecular formula C11H9NS2 and a molecular weight of 219.33 g/mol. Its IUPAC name is 7,11-dithia-2-azatricyclo[8.4.0.03,8]tetradeca-1,3,5,8,13-pentaene.

Molecular Properties

Compound Name7,11-dithia-2-azatricyclo[8.4.0.03,8]tetradeca-1,3,5,8,13-pentaene
PubChem CID70285539
Molecular FormulaC11H9NS2
Molecular Weight219.33 g/mol
Exact Mass219.02
IUPAC Name7,11-dithia-2-azatricyclo[8.4.0.03,8]tetradeca-1,3,5,8,13-pentaene
SMILESC1=CSC2=CC3SCC=CC3=NC2=C1
InChIInChI=1S/C11H9NS2/c1-3-8-10(13-5-1)7-11-9(12-8)4-2-6-14-11/h1-5,7,11H,6H2
InChIKeyNNEDTEMHOQRRMH-UHFFFAOYSA-N
XLogP3.14
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,11-dithia-2-azatricyclo[8.4.0.03,8]tetradeca-1,3,5,8,13-pentaene?
The IUPAC name of 7,11-dithia-2-azatricyclo[8.4.0.03,8]tetradeca-1,3,5,8,13-pentaene (CID 70285539) is 7,11-dithia-2-azatricyclo[8.4.0.03,8]tetradeca-1,3,5,8,13-pentaene.
What is the SMILES notation for 7,11-dithia-2-azatricyclo[8.4.0.03,8]tetradeca-1,3,5,8,13-pentaene?
The canonical SMILES for 7,11-dithia-2-azatricyclo[8.4.0.03,8]tetradeca-1,3,5,8,13-pentaene is C1=CSC2=CC3SCC=CC3=NC2=C1.
What is the InChIKey of 7,11-dithia-2-azatricyclo[8.4.0.03,8]tetradeca-1,3,5,8,13-pentaene?
The InChIKey is NNEDTEMHOQRRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NS2/c1-3-8-10(13-5-1)7-11-9(12-8)4-2-6-14-11/h1-5,7,11H,6H2.
What are the key properties of 7,11-dithia-2-azatricyclo[8.4.0.03,8]tetradeca-1,3,5,8,13-pentaene?
7,11-dithia-2-azatricyclo[8.4.0.03,8]tetradeca-1,3,5,8,13-pentaene has a molecular weight of 219.33 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,11-dithia-2-azatricyclo[8.4.0.03,8]tetradeca-1,3,5,8,13-pentaene is sourced from PubChem (CID 70285539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).