9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene

C10H9NS — CID 173255580

IUPAC9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene
SMILESC1=CN2CCc3cccc(c32)S1
InChIInChI=1S/C10H9NS/c1-2-8-4-5-11-6-7-12-9(3-1)10(8)11/h1-3,6-7H,4-5H2
InChIKeyJMJCBIWTKQMPFT-UHFFFAOYSA-N
MW175.26 g/mol
LogP2.63
Rot. Bonds

About 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene

9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene (PubChem CID 173255580) has the molecular formula C10H9NS and a molecular weight of 175.26 g/mol. Its IUPAC name is 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene.

Molecular Properties

Compound Name9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene
PubChem CID173255580
Molecular FormulaC10H9NS
Molecular Weight175.26 g/mol
Exact Mass175.05
IUPAC Name9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene
SMILESC1=CN2CCc3cccc(c32)S1
InChIInChI=1S/C10H9NS/c1-2-8-4-5-11-6-7-12-9(3-1)10(8)11/h1-3,6-7H,4-5H2
InChIKeyJMJCBIWTKQMPFT-UHFFFAOYSA-N
XLogP2.63
TPSA3.24 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 ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene?
The IUPAC name of 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene (CID 173255580) is 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene.
What is the SMILES notation for 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene?
The canonical SMILES for 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene is C1=CN2CCc3cccc(c32)S1.
What is the InChIKey of 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene?
The InChIKey is JMJCBIWTKQMPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NS/c1-2-8-4-5-11-6-7-12-9(3-1)10(8)11/h1-3,6-7H,4-5H2.
What are the key properties of 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene?
9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene has a molecular weight of 175.26 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene is sourced from PubChem (CID 173255580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).