5-deuterio-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C9H6S2 — CID 11298294

IUPAC5-deuterio-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILES[2H]c1csc2c1Cc1ccsc1-2
InChIInChI=1S/C9H6S2/c1-3-10-8-6(1)5-7-2-4-11-9(7)8/h1-4H,5H2/i1D
InChIKeyUITASDKJJNYORO-MICDWDOJSA-N
MW179.29 g/mol
LogP3.38
Rot. Bonds

About 5-deuterio-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

5-deuterio-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 11298294) has the molecular formula C9H6S2 and a molecular weight of 179.29 g/mol. Its IUPAC name is 5-deuterio-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name5-deuterio-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID11298294
Molecular FormulaC9H6S2
Molecular Weight179.29 g/mol
Exact Mass179.00
IUPAC Name5-deuterio-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILES[2H]c1csc2c1Cc1ccsc1-2
InChIInChI=1S/C9H6S2/c1-3-10-8-6(1)5-7-2-4-11-9(7)8/h1-4H,5H2/i1D
InChIKeyUITASDKJJNYORO-MICDWDOJSA-N
XLogP3.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-deuterio-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 5-deuterio-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 11298294) is 5-deuterio-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 5-deuterio-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 5-deuterio-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is [2H]c1csc2c1Cc1ccsc1-2.
What is the InChIKey of 5-deuterio-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is UITASDKJJNYORO-MICDWDOJSA-N. The full InChI is InChI=1S/C9H6S2/c1-3-10-8-6(1)5-7-2-4-11-9(7)8/h1-4H,5H2/i1D.
What are the key properties of 5-deuterio-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
5-deuterio-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 179.29 g/mol, XLogP of 3.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-deuterio-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 11298294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).