12'-methylspiro[1,3-dithiolane-2,16'-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene]-14'-one

C18H19NO2S2 — CID 3585909

IUPAC12'-methylspiro[1,3-dithiolane-2,16'-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene]-14'-one
SMILESCC1OC(=O)C2=C1N1CCc3ccccc3C1CC21SCCS1
InChIInChI=1S/C18H19NO2S2/c1-11-16-15(17(20)21-11)18(22-8-9-23-18)10-14-13-5-3-2-4-12(13)6-7-19(14)16/h2-5,11,14H,6-10H2,1H3
InChIKeyZOMQCBNEIHWLRV-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.37
Rot. Bonds

About 12'-methylspiro[1,3-dithiolane-2,16'-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene]-14'-one

12'-methylspiro[1,3-dithiolane-2,16'-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene]-14'-one (PubChem CID 3585909) has the molecular formula C18H19NO2S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 12'-methylspiro[1,3-dithiolane-2,16'-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene]-14'-one.

Molecular Properties

Compound Name12'-methylspiro[1,3-dithiolane-2,16'-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene]-14'-one
PubChem CID3585909
Molecular FormulaC18H19NO2S2
Molecular Weight345.49 g/mol
Exact Mass345.09
IUPAC Name12'-methylspiro[1,3-dithiolane-2,16'-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene]-14'-one
SMILESCC1OC(=O)C2=C1N1CCc3ccccc3C1CC21SCCS1
InChIInChI=1S/C18H19NO2S2/c1-11-16-15(17(20)21-11)18(22-8-9-23-18)10-14-13-5-3-2-4-12(13)6-7-19(14)16/h2-5,11,14H,6-10H2,1H3
InChIKeyZOMQCBNEIHWLRV-UHFFFAOYSA-N
XLogP3.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12'-methylspiro[1,3-dithiolane-2,16'-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene]-14'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12'-methylspiro[1,3-dithiolane-2,16'-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene]-14'-one?
The IUPAC name of 12'-methylspiro[1,3-dithiolane-2,16'-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene]-14'-one (CID 3585909) is 12'-methylspiro[1,3-dithiolane-2,16'-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene]-14'-one.
What is the SMILES notation for 12'-methylspiro[1,3-dithiolane-2,16'-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene]-14'-one?
The canonical SMILES for 12'-methylspiro[1,3-dithiolane-2,16'-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene]-14'-one is CC1OC(=O)C2=C1N1CCc3ccccc3C1CC21SCCS1.
What is the InChIKey of 12'-methylspiro[1,3-dithiolane-2,16'-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene]-14'-one?
The InChIKey is ZOMQCBNEIHWLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S2/c1-11-16-15(17(20)21-11)18(22-8-9-23-18)10-14-13-5-3-2-4-12(13)6-7-19(14)16/h2-5,11,14H,6-10H2,1H3.
What are the key properties of 12'-methylspiro[1,3-dithiolane-2,16'-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene]-14'-one?
12'-methylspiro[1,3-dithiolane-2,16'-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene]-14'-one has a molecular weight of 345.49 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12'-methylspiro[1,3-dithiolane-2,16'-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene]-14'-one is sourced from PubChem (CID 3585909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).