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

C11H12N2O2S — CID 135654255

IUPAC11,11-dimethyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one
SMILESCC1(C)Cc2sc3c(=O)[nH]cnc3c2CO1
InChIInChI=1S/C11H12N2O2S/c1-11(2)3-7-6(4-15-11)8-9(16-7)10(14)13-5-12-8/h5H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyKZRPLVJDXFWOPK-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.84
Rot. Bonds

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

11,11-dimethyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one (PubChem CID 135654255) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 11,11-dimethyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one.

Molecular Properties

Compound Name11,11-dimethyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one
PubChem CID135654255
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name11,11-dimethyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one
SMILESCC1(C)Cc2sc3c(=O)[nH]cnc3c2CO1
InChIInChI=1S/C11H12N2O2S/c1-11(2)3-7-6(4-15-11)8-9(16-7)10(14)13-5-12-8/h5H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyKZRPLVJDXFWOPK-UHFFFAOYSA-N
XLogP1.84
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one?
The IUPAC name of 11,11-dimethyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one (CID 135654255) is 11,11-dimethyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one.
What is the SMILES notation for 11,11-dimethyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one?
The canonical SMILES for 11,11-dimethyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one is CC1(C)Cc2sc3c(=O)[nH]cnc3c2CO1.
What is the InChIKey of 11,11-dimethyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one?
The InChIKey is KZRPLVJDXFWOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-11(2)3-7-6(4-15-11)8-9(16-7)10(14)13-5-12-8/h5H,3-4H2,1-2H3,(H,12,13,14).
What are the key properties of 11,11-dimethyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one?
11,11-dimethyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one has a molecular weight of 236.30 g/mol, XLogP of 1.84, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one is sourced from PubChem (CID 135654255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).