5-methoxy-9-methyl-10-(2-methylsulfanylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

C15H20N2O2S2 — CID 106460596

IUPAC5-methoxy-9-methyl-10-(2-methylsulfanylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCOc1ccc2c(c1)OC1(C)CC2NC(=S)N1CCSC
InChIInChI=1S/C15H20N2O2S2/c1-15-9-12(16-14(20)17(15)6-7-21-3)11-5-4-10(18-2)8-13(11)19-15/h4-5,8,12H,6-7,9H2,1-3H3,(H,16,20)
InChIKeyITBCXUGLHWDGCY-UHFFFAOYSA-N
MW324.47 g/mol
LogP2.79
Rot. Bonds4

About 5-methoxy-9-methyl-10-(2-methylsulfanylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

5-methoxy-9-methyl-10-(2-methylsulfanylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (PubChem CID 106460596) has the molecular formula C15H20N2O2S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 5-methoxy-9-methyl-10-(2-methylsulfanylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

Molecular Properties

Compound Name5-methoxy-9-methyl-10-(2-methylsulfanylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
PubChem CID106460596
Molecular FormulaC15H20N2O2S2
Molecular Weight324.47 g/mol
Exact Mass324.10
IUPAC Name5-methoxy-9-methyl-10-(2-methylsulfanylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCOc1ccc2c(c1)OC1(C)CC2NC(=S)N1CCSC
InChIInChI=1S/C15H20N2O2S2/c1-15-9-12(16-14(20)17(15)6-7-21-3)11-5-4-10(18-2)8-13(11)19-15/h4-5,8,12H,6-7,9H2,1-3H3,(H,16,20)
InChIKeyITBCXUGLHWDGCY-UHFFFAOYSA-N
XLogP2.79
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.79
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 5-methoxy-9-methyl-10-(2-methylsulfanylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The IUPAC name of 5-methoxy-9-methyl-10-(2-methylsulfanylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (CID 106460596) is 5-methoxy-9-methyl-10-(2-methylsulfanylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.
What is the SMILES notation for 5-methoxy-9-methyl-10-(2-methylsulfanylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The canonical SMILES for 5-methoxy-9-methyl-10-(2-methylsulfanylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is COc1ccc2c(c1)OC1(C)CC2NC(=S)N1CCSC.
What is the InChIKey of 5-methoxy-9-methyl-10-(2-methylsulfanylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The InChIKey is ITBCXUGLHWDGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S2/c1-15-9-12(16-14(20)17(15)6-7-21-3)11-5-4-10(18-2)8-13(11)19-15/h4-5,8,12H,6-7,9H2,1-3H3,(H,16,20).
What are the key properties of 5-methoxy-9-methyl-10-(2-methylsulfanylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
5-methoxy-9-methyl-10-(2-methylsulfanylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione has a molecular weight of 324.47 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-9-methyl-10-(2-methylsulfanylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is sourced from PubChem (CID 106460596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).