11-thia-14-azatricyclo[8.5.0.01,6]pentadeca-3,5,7,9-tetraene

C13H15NS — CID 87526712

IUPAC11-thia-14-azatricyclo[8.5.0.01,6]pentadeca-3,5,7,9-tetraene
SMILESC1=CCC23CNCCSC2=CC=CC3=C1
InChIInChI=1S/C13H15NS/c1-2-7-13-10-14-8-9-15-12(13)6-3-5-11(13)4-1/h1-6,14H,7-10H2
InChIKeyFANSGFZDEVSQCU-UHFFFAOYSA-N
MW217.34 g/mol
LogP2.65
Rot. Bonds

About 11-thia-14-azatricyclo[8.5.0.01,6]pentadeca-3,5,7,9-tetraene

11-thia-14-azatricyclo[8.5.0.01,6]pentadeca-3,5,7,9-tetraene (PubChem CID 87526712) has the molecular formula C13H15NS and a molecular weight of 217.34 g/mol. Its IUPAC name is 11-thia-14-azatricyclo[8.5.0.01,6]pentadeca-3,5,7,9-tetraene.

Molecular Properties

Compound Name11-thia-14-azatricyclo[8.5.0.01,6]pentadeca-3,5,7,9-tetraene
PubChem CID87526712
Molecular FormulaC13H15NS
Molecular Weight217.34 g/mol
Exact Mass217.09
IUPAC Name11-thia-14-azatricyclo[8.5.0.01,6]pentadeca-3,5,7,9-tetraene
SMILESC1=CCC23CNCCSC2=CC=CC3=C1
InChIInChI=1S/C13H15NS/c1-2-7-13-10-14-8-9-15-12(13)6-3-5-11(13)4-1/h1-6,14H,7-10H2
InChIKeyFANSGFZDEVSQCU-UHFFFAOYSA-N
XLogP2.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 11-thia-14-azatricyclo[8.5.0.01,6]pentadeca-3,5,7,9-tetraene?
The IUPAC name of 11-thia-14-azatricyclo[8.5.0.01,6]pentadeca-3,5,7,9-tetraene (CID 87526712) is 11-thia-14-azatricyclo[8.5.0.01,6]pentadeca-3,5,7,9-tetraene.
What is the SMILES notation for 11-thia-14-azatricyclo[8.5.0.01,6]pentadeca-3,5,7,9-tetraene?
The canonical SMILES for 11-thia-14-azatricyclo[8.5.0.01,6]pentadeca-3,5,7,9-tetraene is C1=CCC23CNCCSC2=CC=CC3=C1.
What is the InChIKey of 11-thia-14-azatricyclo[8.5.0.01,6]pentadeca-3,5,7,9-tetraene?
The InChIKey is FANSGFZDEVSQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NS/c1-2-7-13-10-14-8-9-15-12(13)6-3-5-11(13)4-1/h1-6,14H,7-10H2.
What are the key properties of 11-thia-14-azatricyclo[8.5.0.01,6]pentadeca-3,5,7,9-tetraene?
11-thia-14-azatricyclo[8.5.0.01,6]pentadeca-3,5,7,9-tetraene has a molecular weight of 217.34 g/mol, XLogP of 2.65, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-thia-14-azatricyclo[8.5.0.01,6]pentadeca-3,5,7,9-tetraene is sourced from PubChem (CID 87526712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).