8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-15-thione

C13H11NOS3 — CID 3721988

IUPAC8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-15-thione
SMILESS=c1[nH]c2c(s1)C1c3ccccc3OCC1CS2
InChIInChI=1S/C13H11NOS3/c16-13-14-12-11(18-13)10-7(6-17-12)5-15-9-4-2-1-3-8(9)10/h1-4,7,10H,5-6H2,(H,14,16)
InChIKeyCQEDRLWGEKTFRY-UHFFFAOYSA-N
MW293.44 g/mol
LogP4.05
Rot. Bonds

About 8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-15-thione

8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-15-thione (PubChem CID 3721988) has the molecular formula C13H11NOS3 and a molecular weight of 293.44 g/mol. Its IUPAC name is 8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-15-thione.

Molecular Properties

Compound Name8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-15-thione
PubChem CID3721988
Molecular FormulaC13H11NOS3
Molecular Weight293.44 g/mol
Exact Mass293.00
IUPAC Name8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-15-thione
SMILESS=c1[nH]c2c(s1)C1c3ccccc3OCC1CS2
InChIInChI=1S/C13H11NOS3/c16-13-14-12-11(18-13)10-7(6-17-12)5-15-9-4-2-1-3-8(9)10/h1-4,7,10H,5-6H2,(H,14,16)
InChIKeyCQEDRLWGEKTFRY-UHFFFAOYSA-N
XLogP4.05
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-15-thione?
The IUPAC name of 8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-15-thione (CID 3721988) is 8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-15-thione.
What is the SMILES notation for 8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-15-thione?
The canonical SMILES for 8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-15-thione is S=c1[nH]c2c(s1)C1c3ccccc3OCC1CS2.
What is the InChIKey of 8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-15-thione?
The InChIKey is CQEDRLWGEKTFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NOS3/c16-13-14-12-11(18-13)10-7(6-17-12)5-15-9-4-2-1-3-8(9)10/h1-4,7,10H,5-6H2,(H,14,16).
What are the key properties of 8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-15-thione?
8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-15-thione has a molecular weight of 293.44 g/mol, XLogP of 4.05, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-15-thione is sourced from PubChem (CID 3721988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).