11-phenyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene

C16H13NS — CID 10824654

IUPAC11-phenyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene
SMILESc1ccc(C2CSc3cccc4ccn2c34)cc1
InChIInChI=1S/C16H13NS/c1-2-5-12(6-3-1)14-11-18-15-8-4-7-13-9-10-17(14)16(13)15/h1-10,14H,11H2
InChIKeyQVIBKRNJUKJLIK-UHFFFAOYSA-N
MW251.35 g/mol
LogP4.34
Rot. Bonds1

About 11-phenyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene

11-phenyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene (PubChem CID 10824654) has the molecular formula C16H13NS and a molecular weight of 251.35 g/mol. Its IUPAC name is 11-phenyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene.

Molecular Properties

Compound Name11-phenyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene
PubChem CID10824654
Molecular FormulaC16H13NS
Molecular Weight251.35 g/mol
Exact Mass251.08
IUPAC Name11-phenyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene
SMILESc1ccc(C2CSc3cccc4ccn2c34)cc1
InChIInChI=1S/C16H13NS/c1-2-5-12(6-3-1)14-11-18-15-8-4-7-13-9-10-17(14)16(13)15/h1-10,14H,11H2
InChIKeyQVIBKRNJUKJLIK-UHFFFAOYSA-N
XLogP4.34
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 11-phenyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene?
The IUPAC name of 11-phenyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene (CID 10824654) is 11-phenyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene.
What is the SMILES notation for 11-phenyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene?
The canonical SMILES for 11-phenyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene is c1ccc(C2CSc3cccc4ccn2c34)cc1.
What is the InChIKey of 11-phenyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene?
The InChIKey is QVIBKRNJUKJLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NS/c1-2-5-12(6-3-1)14-11-18-15-8-4-7-13-9-10-17(14)16(13)15/h1-10,14H,11H2.
What are the key properties of 11-phenyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene?
11-phenyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene has a molecular weight of 251.35 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-phenyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene is sourced from PubChem (CID 10824654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).