9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-one

C11H10N2O2S — CID 134812916

IUPAC9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-one
SMILESCC12NC(=S)NC(C1=O)c1ccccc1O2
InChIInChI=1S/C11H10N2O2S/c1-11-9(14)8(12-10(16)13-11)6-4-2-3-5-7(6)15-11/h2-5,8H,1H3,(H2,12,13,16)
InChIKeyLLWDSGXKUZCHNI-UHFFFAOYSA-N
MW234.28 g/mol
LogP0.88
Rot. Bonds

About 9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-one

9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-one (PubChem CID 134812916) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-one.

Molecular Properties

Compound Name9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-one
PubChem CID134812916
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-one
SMILESCC12NC(=S)NC(C1=O)c1ccccc1O2
InChIInChI=1S/C11H10N2O2S/c1-11-9(14)8(12-10(16)13-11)6-4-2-3-5-7(6)15-11/h2-5,8H,1H3,(H2,12,13,16)
InChIKeyLLWDSGXKUZCHNI-UHFFFAOYSA-N
XLogP0.88
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1S,9S,13S)-13-(hydroxymethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
CID 23846841
(1S,9S)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 1285475
(1R,9R,10S)-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3,5,7-triene-15-thione
CID 100822502
9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
CID 75481143
1-[(1R,9R,13S)-9-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]ethanone
CID 98157793
prop-2-enyl (1S,9R,13R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 98045714
(1S,9R,12S)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 129370367
(1R,9R,10S,17S)-17-acetyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
CID 98554279
3-(2,2-dimethyl-3,4-dihydrochromen-4-yl)pyrrolidine-2,5-dione
CID 81142189
10-(1,1-dideuterioethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 132587309
10-(4-fluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 5239348
(1R,9S)-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 98168147

Frequently Asked Questions

What is the IUPAC name of 9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-one?
The IUPAC name of 9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-one (CID 134812916) is 9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-one.
What is the SMILES notation for 9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-one?
The canonical SMILES for 9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-one is CC12NC(=S)NC(C1=O)c1ccccc1O2.
What is the InChIKey of 9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-one?
The InChIKey is LLWDSGXKUZCHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-11-9(14)8(12-10(16)13-11)6-4-2-3-5-7(6)15-11/h2-5,8H,1H3,(H2,12,13,16).
What are the key properties of 9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-one?
9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-one has a molecular weight of 234.28 g/mol, XLogP of 0.88, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-one is sourced from PubChem (CID 134812916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).