4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-10-thione

C11H9NOS — CID 139979831

IUPAC4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-10-thione
SMILESS=c1ccn2c3c(cccc13)OCC2
InChIInChI=1S/C11H9NOS/c14-10-4-5-12-6-7-13-9-3-1-2-8(10)11(9)12/h1-5H,6-7H2
InChIKeyRWHRUHQDRKWNBZ-UHFFFAOYSA-N
MW203.27 g/mol
LogP2.76
Rot. Bonds

About 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-10-thione

4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-10-thione (PubChem CID 139979831) has the molecular formula C11H9NOS and a molecular weight of 203.27 g/mol. Its IUPAC name is 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-10-thione.

Molecular Properties

Compound Name4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-10-thione
PubChem CID139979831
Molecular FormulaC11H9NOS
Molecular Weight203.27 g/mol
Exact Mass203.04
IUPAC Name4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-10-thione
SMILESS=c1ccn2c3c(cccc13)OCC2
InChIInChI=1S/C11H9NOS/c14-10-4-5-12-6-7-13-9-3-1-2-8(10)11(9)12/h1-5H,6-7H2
InChIKeyRWHRUHQDRKWNBZ-UHFFFAOYSA-N
XLogP2.76
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-10-thione?
The IUPAC name of 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-10-thione (CID 139979831) is 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-10-thione.
What is the SMILES notation for 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-10-thione?
The canonical SMILES for 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-10-thione is S=c1ccn2c3c(cccc13)OCC2.
What is the InChIKey of 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-10-thione?
The InChIKey is RWHRUHQDRKWNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NOS/c14-10-4-5-12-6-7-13-9-3-1-2-8(10)11(9)12/h1-5H,6-7H2.
What are the key properties of 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-10-thione?
4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-10-thione has a molecular weight of 203.27 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-10-thione is sourced from PubChem (CID 139979831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).