6-thia-11-azatricyclo[8.4.0.03,7]tetradeca-1,3,7,9,11,13-hexaene

C12H9NS — CID 87987409

IUPAC6-thia-11-azatricyclo[8.4.0.03,7]tetradeca-1,3,7,9,11,13-hexaene
SMILESC1=C2C=c3cccnc3=CC=C2SC1
InChIInChI=1S/C12H9NS/c1-2-9-8-10-5-7-14-12(10)4-3-11(9)13-6-1/h1-6,8H,7H2
InChIKeyLWSLJJJXSWFEDO-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.21
Rot. Bonds

About 6-thia-11-azatricyclo[8.4.0.03,7]tetradeca-1,3,7,9,11,13-hexaene

6-thia-11-azatricyclo[8.4.0.03,7]tetradeca-1,3,7,9,11,13-hexaene (PubChem CID 87987409) has the molecular formula C12H9NS and a molecular weight of 199.28 g/mol. Its IUPAC name is 6-thia-11-azatricyclo[8.4.0.03,7]tetradeca-1,3,7,9,11,13-hexaene.

Molecular Properties

Compound Name6-thia-11-azatricyclo[8.4.0.03,7]tetradeca-1,3,7,9,11,13-hexaene
PubChem CID87987409
Molecular FormulaC12H9NS
Molecular Weight199.28 g/mol
Exact Mass199.05
IUPAC Name6-thia-11-azatricyclo[8.4.0.03,7]tetradeca-1,3,7,9,11,13-hexaene
SMILESC1=C2C=c3cccnc3=CC=C2SC1
InChIInChI=1S/C12H9NS/c1-2-9-8-10-5-7-14-12(10)4-3-11(9)13-6-1/h1-6,8H,7H2
InChIKeyLWSLJJJXSWFEDO-UHFFFAOYSA-N
XLogP1.21
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-thia-11-azatricyclo[8.4.0.03,7]tetradeca-1,3,7,9,11,13-hexaene with MolForge

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Related Compounds

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2H-[1,3]thiazolo[4,5-i][1]benzazepine
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5,5-Dimethylthieno[2,3-d]azepine
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2H-thieno[3,2-c]azepine
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Frequently Asked Questions

What is the IUPAC name of 6-thia-11-azatricyclo[8.4.0.03,7]tetradeca-1,3,7,9,11,13-hexaene?
The IUPAC name of 6-thia-11-azatricyclo[8.4.0.03,7]tetradeca-1,3,7,9,11,13-hexaene (CID 87987409) is 6-thia-11-azatricyclo[8.4.0.03,7]tetradeca-1,3,7,9,11,13-hexaene.
What is the SMILES notation for 6-thia-11-azatricyclo[8.4.0.03,7]tetradeca-1,3,7,9,11,13-hexaene?
The canonical SMILES for 6-thia-11-azatricyclo[8.4.0.03,7]tetradeca-1,3,7,9,11,13-hexaene is C1=C2C=c3cccnc3=CC=C2SC1.
What is the InChIKey of 6-thia-11-azatricyclo[8.4.0.03,7]tetradeca-1,3,7,9,11,13-hexaene?
The InChIKey is LWSLJJJXSWFEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NS/c1-2-9-8-10-5-7-14-12(10)4-3-11(9)13-6-1/h1-6,8H,7H2.
What are the key properties of 6-thia-11-azatricyclo[8.4.0.03,7]tetradeca-1,3,7,9,11,13-hexaene?
6-thia-11-azatricyclo[8.4.0.03,7]tetradeca-1,3,7,9,11,13-hexaene has a molecular weight of 199.28 g/mol, XLogP of 1.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-thia-11-azatricyclo[8.4.0.03,7]tetradeca-1,3,7,9,11,13-hexaene is sourced from PubChem (CID 87987409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).