3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene

C9H5NS2 — CID 901700

IUPAC3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
SMILESc1cc2cnc3ccsc3c2s1
InChIInChI=1S/C9H5NS2/c1-3-11-8-6(1)5-10-7-2-4-12-9(7)8/h1-5H
InChIKeyDJUKGXDLJNBXJS-UHFFFAOYSA-N
MW191.28 g/mol
LogP3.51
Rot. Bonds

About 3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene

3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene (PubChem CID 901700) has the molecular formula C9H5NS2 and a molecular weight of 191.28 g/mol. Its IUPAC name is 3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene.

Molecular Properties

Compound Name3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
PubChem CID901700
Molecular FormulaC9H5NS2
Molecular Weight191.28 g/mol
Exact Mass190.99
IUPAC Name3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
SMILESc1cc2cnc3ccsc3c2s1
InChIInChI=1S/C9H5NS2/c1-3-11-8-6(1)5-10-7-2-4-12-9(7)8/h1-5H
InChIKeyDJUKGXDLJNBXJS-UHFFFAOYSA-N
XLogP3.51
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
The IUPAC name of 3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene (CID 901700) is 3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene.
What is the SMILES notation for 3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
The canonical SMILES for 3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene is c1cc2cnc3ccsc3c2s1.
What is the InChIKey of 3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
The InChIKey is DJUKGXDLJNBXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NS2/c1-3-11-8-6(1)5-10-7-2-4-12-9(7)8/h1-5H.
What are the key properties of 3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene has a molecular weight of 191.28 g/mol, XLogP of 3.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene is sourced from PubChem (CID 901700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).