10-(2-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione

C17H15ClN2OS — CID 46287630

IUPAC10-(2-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
SMILESCC12CC(NC(=S)N1c1ccccc1Cl)c1ccccc1O2
InChIInChI=1S/C17H15ClN2OS/c1-17-10-13(11-6-2-5-9-15(11)21-17)19-16(22)20(17)14-8-4-3-7-12(14)18/h2-9,13H,10H2,1H3,(H,19,22)
InChIKeyMHFNFUKLHROLET-UHFFFAOYSA-N
MW330.84 g/mol
LogP4.27
Rot. Bonds1

About 10-(2-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione

10-(2-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione (PubChem CID 46287630) has the molecular formula C17H15ClN2OS and a molecular weight of 330.84 g/mol. Its IUPAC name is 10-(2-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione.

Molecular Properties

Compound Name10-(2-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
PubChem CID46287630
Molecular FormulaC17H15ClN2OS
Molecular Weight330.84 g/mol
Exact Mass330.06
IUPAC Name10-(2-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
SMILESCC12CC(NC(=S)N1c1ccccc1Cl)c1ccccc1O2
InChIInChI=1S/C17H15ClN2OS/c1-17-10-13(11-6-2-5-9-15(11)21-17)19-16(22)20(17)14-8-4-3-7-12(14)18/h2-9,13H,10H2,1H3,(H,19,22)
InChIKeyMHFNFUKLHROLET-UHFFFAOYSA-N
XLogP4.27
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 54.27
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 10-(2-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?
The IUPAC name of 10-(2-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione (CID 46287630) is 10-(2-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione.
What is the SMILES notation for 10-(2-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?
The canonical SMILES for 10-(2-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione is CC12CC(NC(=S)N1c1ccccc1Cl)c1ccccc1O2.
What is the InChIKey of 10-(2-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?
The InChIKey is MHFNFUKLHROLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2OS/c1-17-10-13(11-6-2-5-9-15(11)21-17)19-16(22)20(17)14-8-4-3-7-12(14)18/h2-9,13H,10H2,1H3,(H,19,22).
What are the key properties of 10-(2-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?
10-(2-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione has a molecular weight of 330.84 g/mol, XLogP of 4.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione is sourced from PubChem (CID 46287630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).