12-hydroxy-4,7,10-trithia-1-azatricyclo[10.7.0.013,18]nonadeca-13,15,17-trien-19-one

C15H19NO2S3 — CID 10783438

IUPAC12-hydroxy-4,7,10-trithia-1-azatricyclo[10.7.0.013,18]nonadeca-13,15,17-trien-19-one
SMILESO=C1c2ccccc2C2(O)CSCCSCCSCCN12
InChIInChI=1S/C15H19NO2S3/c17-14-12-3-1-2-4-13(12)15(18)11-21-10-9-20-8-7-19-6-5-16(14)15/h1-4,18H,5-11H2
InChIKeyREDKJJJPQFSXNN-UHFFFAOYSA-N
MW341.52 g/mol
LogP2.50
Rot. Bonds

About 12-hydroxy-4,7,10-trithia-1-azatricyclo[10.7.0.013,18]nonadeca-13,15,17-trien-19-one

12-hydroxy-4,7,10-trithia-1-azatricyclo[10.7.0.013,18]nonadeca-13,15,17-trien-19-one (PubChem CID 10783438) has the molecular formula C15H19NO2S3 and a molecular weight of 341.52 g/mol. Its IUPAC name is 12-hydroxy-4,7,10-trithia-1-azatricyclo[10.7.0.013,18]nonadeca-13,15,17-trien-19-one.

Molecular Properties

Compound Name12-hydroxy-4,7,10-trithia-1-azatricyclo[10.7.0.013,18]nonadeca-13,15,17-trien-19-one
PubChem CID10783438
Molecular FormulaC15H19NO2S3
Molecular Weight341.52 g/mol
Exact Mass341.06
IUPAC Name12-hydroxy-4,7,10-trithia-1-azatricyclo[10.7.0.013,18]nonadeca-13,15,17-trien-19-one
SMILESO=C1c2ccccc2C2(O)CSCCSCCSCCN12
InChIInChI=1S/C15H19NO2S3/c17-14-12-3-1-2-4-13(12)15(18)11-21-10-9-20-8-7-19-6-5-16(14)15/h1-4,18H,5-11H2
InChIKeyREDKJJJPQFSXNN-UHFFFAOYSA-N
XLogP2.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-hydroxy-4,7,10-trithia-1-azatricyclo[10.7.0.013,18]nonadeca-13,15,17-trien-19-one?
The IUPAC name of 12-hydroxy-4,7,10-trithia-1-azatricyclo[10.7.0.013,18]nonadeca-13,15,17-trien-19-one (CID 10783438) is 12-hydroxy-4,7,10-trithia-1-azatricyclo[10.7.0.013,18]nonadeca-13,15,17-trien-19-one.
What is the SMILES notation for 12-hydroxy-4,7,10-trithia-1-azatricyclo[10.7.0.013,18]nonadeca-13,15,17-trien-19-one?
The canonical SMILES for 12-hydroxy-4,7,10-trithia-1-azatricyclo[10.7.0.013,18]nonadeca-13,15,17-trien-19-one is O=C1c2ccccc2C2(O)CSCCSCCSCCN12.
What is the InChIKey of 12-hydroxy-4,7,10-trithia-1-azatricyclo[10.7.0.013,18]nonadeca-13,15,17-trien-19-one?
The InChIKey is REDKJJJPQFSXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S3/c17-14-12-3-1-2-4-13(12)15(18)11-21-10-9-20-8-7-19-6-5-16(14)15/h1-4,18H,5-11H2.
What are the key properties of 12-hydroxy-4,7,10-trithia-1-azatricyclo[10.7.0.013,18]nonadeca-13,15,17-trien-19-one?
12-hydroxy-4,7,10-trithia-1-azatricyclo[10.7.0.013,18]nonadeca-13,15,17-trien-19-one has a molecular weight of 341.52 g/mol, XLogP of 2.50, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxy-4,7,10-trithia-1-azatricyclo[10.7.0.013,18]nonadeca-13,15,17-trien-19-one is sourced from PubChem (CID 10783438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).