8-thia-6-azatricyclo[7.5.0.02,7]tetradeca-1,4,6,9,11,13-hexaen-3-one

C12H7NOS — CID 91271140

IUPAC8-thia-6-azatricyclo[7.5.0.02,7]tetradeca-1,4,6,9,11,13-hexaen-3-one
SMILESO=c1ccnc2sc3cccccc3c12
InChIInChI=1S/C12H7NOS/c14-9-6-7-13-12-11(9)8-4-2-1-3-5-10(8)15-12/h1-7H
InChIKeyUXNSZHSSCDKOHA-UHFFFAOYSA-N
MW213.26 g/mol
LogP2.81
Rot. Bonds

About 8-thia-6-azatricyclo[7.5.0.02,7]tetradeca-1,4,6,9,11,13-hexaen-3-one

8-thia-6-azatricyclo[7.5.0.02,7]tetradeca-1,4,6,9,11,13-hexaen-3-one (PubChem CID 91271140) has the molecular formula C12H7NOS and a molecular weight of 213.26 g/mol. Its IUPAC name is 8-thia-6-azatricyclo[7.5.0.02,7]tetradeca-1,4,6,9,11,13-hexaen-3-one.

Molecular Properties

Compound Name8-thia-6-azatricyclo[7.5.0.02,7]tetradeca-1,4,6,9,11,13-hexaen-3-one
PubChem CID91271140
Molecular FormulaC12H7NOS
Molecular Weight213.26 g/mol
Exact Mass213.02
IUPAC Name8-thia-6-azatricyclo[7.5.0.02,7]tetradeca-1,4,6,9,11,13-hexaen-3-one
SMILESO=c1ccnc2sc3cccccc3c12
InChIInChI=1S/C12H7NOS/c14-9-6-7-13-12-11(9)8-4-2-1-3-5-10(8)15-12/h1-7H
InChIKeyUXNSZHSSCDKOHA-UHFFFAOYSA-N
XLogP2.81
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-thia-6-azatricyclo[7.5.0.02,7]tetradeca-1,4,6,9,11,13-hexaen-3-one?
The IUPAC name of 8-thia-6-azatricyclo[7.5.0.02,7]tetradeca-1,4,6,9,11,13-hexaen-3-one (CID 91271140) is 8-thia-6-azatricyclo[7.5.0.02,7]tetradeca-1,4,6,9,11,13-hexaen-3-one.
What is the SMILES notation for 8-thia-6-azatricyclo[7.5.0.02,7]tetradeca-1,4,6,9,11,13-hexaen-3-one?
The canonical SMILES for 8-thia-6-azatricyclo[7.5.0.02,7]tetradeca-1,4,6,9,11,13-hexaen-3-one is O=c1ccnc2sc3cccccc3c12.
What is the InChIKey of 8-thia-6-azatricyclo[7.5.0.02,7]tetradeca-1,4,6,9,11,13-hexaen-3-one?
The InChIKey is UXNSZHSSCDKOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NOS/c14-9-6-7-13-12-11(9)8-4-2-1-3-5-10(8)15-12/h1-7H.
What are the key properties of 8-thia-6-azatricyclo[7.5.0.02,7]tetradeca-1,4,6,9,11,13-hexaen-3-one?
8-thia-6-azatricyclo[7.5.0.02,7]tetradeca-1,4,6,9,11,13-hexaen-3-one has a molecular weight of 213.26 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-thia-6-azatricyclo[7.5.0.02,7]tetradeca-1,4,6,9,11,13-hexaen-3-one is sourced from PubChem (CID 91271140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).