5-ethyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3-thione

C13H16N2OS2 — CID 950153

IUPAC5-ethyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3-thione
SMILESCCc1nc2sc3c(c2c(=S)[nH]1)CC(C)(C)OC3
InChIInChI=1S/C13H16N2OS2/c1-4-9-14-11(17)10-7-5-13(2,3)16-6-8(7)18-12(10)15-9/h4-6H2,1-3H3,(H,14,15,17)
InChIKeyGJXXFBVXQNWIKI-UHFFFAOYSA-N
MW280.42 g/mol
LogP3.77
Rot. Bonds1

About 5-ethyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3-thione

5-ethyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3-thione (PubChem CID 950153) has the molecular formula C13H16N2OS2 and a molecular weight of 280.42 g/mol. Its IUPAC name is 5-ethyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3-thione.

Molecular Properties

Compound Name5-ethyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3-thione
PubChem CID950153
Molecular FormulaC13H16N2OS2
Molecular Weight280.42 g/mol
Exact Mass280.07
IUPAC Name5-ethyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3-thione
SMILESCCc1nc2sc3c(c2c(=S)[nH]1)CC(C)(C)OC3
InChIInChI=1S/C13H16N2OS2/c1-4-9-14-11(17)10-7-5-13(2,3)16-6-8(7)18-12(10)15-9/h4-6H2,1-3H3,(H,14,15,17)
InChIKeyGJXXFBVXQNWIKI-UHFFFAOYSA-N
XLogP3.77
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 53.77
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-ethyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3-thione?
The IUPAC name of 5-ethyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3-thione (CID 950153) is 5-ethyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3-thione.
What is the SMILES notation for 5-ethyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3-thione?
The canonical SMILES for 5-ethyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3-thione is CCc1nc2sc3c(c2c(=S)[nH]1)CC(C)(C)OC3.
What is the InChIKey of 5-ethyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3-thione?
The InChIKey is GJXXFBVXQNWIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS2/c1-4-9-14-11(17)10-7-5-13(2,3)16-6-8(7)18-12(10)15-9/h4-6H2,1-3H3,(H,14,15,17).
What are the key properties of 5-ethyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3-thione?
5-ethyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3-thione has a molecular weight of 280.42 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3-thione is sourced from PubChem (CID 950153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).