9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione

C12H13NOS — CID 75481143

IUPAC9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
SMILESCC12CC(CC(=S)N1)c1ccccc1O2
InChIInChI=1S/C12H13NOS/c1-12-7-8(6-11(15)13-12)9-4-2-3-5-10(9)14-12/h2-5,8H,6-7H2,1H3,(H,13,15)
InChIKeyLVPAGNWZPXFPIS-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.59
Rot. Bonds

About 9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione

9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione (PubChem CID 75481143) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione.

Molecular Properties

Compound Name9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
PubChem CID75481143
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
SMILESCC12CC(CC(=S)N1)c1ccccc1O2
InChIInChI=1S/C12H13NOS/c1-12-7-8(6-11(15)13-12)9-4-2-3-5-10(9)14-12/h2-5,8H,6-7H2,1H3,(H,13,15)
InChIKeyLVPAGNWZPXFPIS-UHFFFAOYSA-N
XLogP2.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?
The IUPAC name of 9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione (CID 75481143) is 9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione.
What is the SMILES notation for 9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?
The canonical SMILES for 9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione is CC12CC(CC(=S)N1)c1ccccc1O2.
What is the InChIKey of 9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?
The InChIKey is LVPAGNWZPXFPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-12-7-8(6-11(15)13-12)9-4-2-3-5-10(9)14-12/h2-5,8H,6-7H2,1H3,(H,13,15).
What are the key properties of 9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?
9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione has a molecular weight of 219.31 g/mol, XLogP of 2.59, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione is sourced from PubChem (CID 75481143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).