18-methoxy-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene

C17H18OS2 — CID 11289650

IUPAC18-methoxy-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene
SMILESCOc1c2cccc1CSCc1ccc(cc1)CSC2
InChIInChI=1S/C17H18OS2/c1-18-17-15-3-2-4-16(17)12-20-10-14-7-5-13(6-8-14)9-19-11-15/h2-8H,9-12H2,1H3
InChIKeyLMWXTUZJGXOHQO-UHFFFAOYSA-N
MW302.46 g/mol
LogP4.88
Rot. Bonds1

About 18-methoxy-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene

18-methoxy-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene (PubChem CID 11289650) has the molecular formula C17H18OS2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 18-methoxy-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene.

Molecular Properties

Compound Name18-methoxy-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene
PubChem CID11289650
Molecular FormulaC17H18OS2
Molecular Weight302.46 g/mol
Exact Mass302.08
IUPAC Name18-methoxy-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene
SMILESCOc1c2cccc1CSCc1ccc(cc1)CSC2
InChIInChI=1S/C17H18OS2/c1-18-17-15-3-2-4-16(17)12-20-10-14-7-5-13(6-8-14)9-19-11-15/h2-8H,9-12H2,1H3
InChIKeyLMWXTUZJGXOHQO-UHFFFAOYSA-N
XLogP4.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 18-methoxy-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 18-methoxy-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene?
The IUPAC name of 18-methoxy-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene (CID 11289650) is 18-methoxy-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene.
What is the SMILES notation for 18-methoxy-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene?
The canonical SMILES for 18-methoxy-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene is COc1c2cccc1CSCc1ccc(cc1)CSC2.
What is the InChIKey of 18-methoxy-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene?
The InChIKey is LMWXTUZJGXOHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18OS2/c1-18-17-15-3-2-4-16(17)12-20-10-14-7-5-13(6-8-14)9-19-11-15/h2-8H,9-12H2,1H3.
What are the key properties of 18-methoxy-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene?
18-methoxy-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene has a molecular weight of 302.46 g/mol, XLogP of 4.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methoxy-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene is sourced from PubChem (CID 11289650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).