3-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraene

C10H9NS — CID 134987134

IUPAC3-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraene
SMILESc1cc2ncc3c(c2s1)CCC3
InChIInChI=1S/C10H9NS/c1-2-7-6-11-9-4-5-12-10(9)8(7)3-1/h4-6H,1-3H2
InChIKeyQOAHESDJXXGLQA-UHFFFAOYSA-N
MW175.26 g/mol
LogP2.79
Rot. Bonds

About 3-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraene

3-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraene (PubChem CID 134987134) has the molecular formula C10H9NS and a molecular weight of 175.26 g/mol. Its IUPAC name is 3-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraene.

Molecular Properties

Compound Name3-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraene
PubChem CID134987134
Molecular FormulaC10H9NS
Molecular Weight175.26 g/mol
Exact Mass175.05
IUPAC Name3-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraene
SMILESc1cc2ncc3c(c2s1)CCC3
InChIInChI=1S/C10H9NS/c1-2-7-6-11-9-4-5-12-10(9)8(7)3-1/h4-6H,1-3H2
InChIKeyQOAHESDJXXGLQA-UHFFFAOYSA-N
XLogP2.79
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.26
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraene?
The IUPAC name of 3-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraene (CID 134987134) is 3-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraene.
What is the SMILES notation for 3-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraene?
The canonical SMILES for 3-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraene is c1cc2ncc3c(c2s1)CCC3.
What is the InChIKey of 3-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraene?
The InChIKey is QOAHESDJXXGLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NS/c1-2-7-6-11-9-4-5-12-10(9)8(7)3-1/h4-6H,1-3H2.
What are the key properties of 3-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraene?
3-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraene has a molecular weight of 175.26 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraene is sourced from PubChem (CID 134987134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).