5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene

C9H6S2 — CID 15328312

IUPAC5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene
SMILESc1cc2c(s1)Cc1sccc1-2
InChIInChI=1S/C9H6S2/c1-3-10-8-5-9-7(6(1)8)2-4-11-9/h1-4H,5H2
InChIKeyBSHCQCQFFCOGEC-UHFFFAOYSA-N
MW178.28 g/mol
LogP3.38
Rot. Bonds

About 5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene

5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene (PubChem CID 15328312) has the molecular formula C9H6S2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene.

Molecular Properties

Compound Name5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene
PubChem CID15328312
Molecular FormulaC9H6S2
Molecular Weight178.28 g/mol
Exact Mass177.99
IUPAC Name5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene
SMILESc1cc2c(s1)Cc1sccc1-2
InChIInChI=1S/C9H6S2/c1-3-10-8-5-9-7(6(1)8)2-4-11-9/h1-4H,5H2
InChIKeyBSHCQCQFFCOGEC-UHFFFAOYSA-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 ≤ 500178.28
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene?
The IUPAC name of 5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene (CID 15328312) is 5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene.
What is the SMILES notation for 5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene?
The canonical SMILES for 5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene is c1cc2c(s1)Cc1sccc1-2.
What is the InChIKey of 5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene?
The InChIKey is BSHCQCQFFCOGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6S2/c1-3-10-8-5-9-7(6(1)8)2-4-11-9/h1-4H,5H2.
What are the key properties of 5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene?
5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene has a molecular weight of 178.28 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 5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene is sourced from PubChem (CID 15328312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).