12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C12H14N2O2S2 — CID 826345

IUPAC12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCSc1nc2sc3c(c2c(=O)[nH]1)CC(C)(C)OC3
InChIInChI=1S/C12H14N2O2S2/c1-12(2)4-6-7(5-16-12)18-10-8(6)9(15)13-11(14-10)17-3/h4-5H2,1-3H3,(H,13,14,15)
InChIKeyNAJSMHGCAMZELH-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.56
Rot. Bonds1

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

12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 826345) has the molecular formula C12H14N2O2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID826345
Molecular FormulaC12H14N2O2S2
Molecular Weight282.39 g/mol
Exact Mass282.05
IUPAC Name12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCSc1nc2sc3c(c2c(=O)[nH]1)CC(C)(C)OC3
InChIInChI=1S/C12H14N2O2S2/c1-12(2)4-6-7(5-16-12)18-10-8(6)9(15)13-11(14-10)17-3/h4-5H2,1-3H3,(H,13,14,15)
InChIKeyNAJSMHGCAMZELH-UHFFFAOYSA-N
XLogP2.56
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 826345) is 12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CSc1nc2sc3c(c2c(=O)[nH]1)CC(C)(C)OC3.
What is the InChIKey of 12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is NAJSMHGCAMZELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S2/c1-12(2)4-6-7(5-16-12)18-10-8(6)9(15)13-11(14-10)17-3/h4-5H2,1-3H3,(H,13,14,15).
What are the key properties of 12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 282.39 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 826345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).