3,10-dithiatricyclo[11.2.2.25,8]nonadeca-1(16),5,7,13(17),14,18-hexaene

C17H18S2 — CID 25209643

IUPAC3,10-dithiatricyclo[11.2.2.25,8]nonadeca-1(16),5,7,13(17),14,18-hexaene
SMILESc1cc2ccc1CCSCc1ccc(cc1)CSC2
InChIInChI=1S/C17H18S2/c1-3-16-4-2-14(1)9-10-18-11-15-5-7-17(8-6-15)13-19-12-16/h1-8H,9-13H2
InChIKeyZTGWHIMXMLWZQV-UHFFFAOYSA-N
MW286.46 g/mol
LogP4.91
Rot. Bonds

About 3,10-dithiatricyclo[11.2.2.25,8]nonadeca-1(16),5,7,13(17),14,18-hexaene

3,10-dithiatricyclo[11.2.2.25,8]nonadeca-1(16),5,7,13(17),14,18-hexaene (PubChem CID 25209643) has the molecular formula C17H18S2 and a molecular weight of 286.46 g/mol. Its IUPAC name is 3,10-dithiatricyclo[11.2.2.25,8]nonadeca-1(16),5,7,13(17),14,18-hexaene.

Molecular Properties

Compound Name3,10-dithiatricyclo[11.2.2.25,8]nonadeca-1(16),5,7,13(17),14,18-hexaene
PubChem CID25209643
Molecular FormulaC17H18S2
Molecular Weight286.46 g/mol
Exact Mass286.08
IUPAC Name3,10-dithiatricyclo[11.2.2.25,8]nonadeca-1(16),5,7,13(17),14,18-hexaene
SMILESc1cc2ccc1CCSCc1ccc(cc1)CSC2
InChIInChI=1S/C17H18S2/c1-3-16-4-2-14(1)9-10-18-11-15-5-7-17(8-6-15)13-19-12-16/h1-8H,9-13H2
InChIKeyZTGWHIMXMLWZQV-UHFFFAOYSA-N
XLogP4.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,10-dithiatricyclo[11.2.2.25,8]nonadeca-1(16),5,7,13(17),14,18-hexaene?
The IUPAC name of 3,10-dithiatricyclo[11.2.2.25,8]nonadeca-1(16),5,7,13(17),14,18-hexaene (CID 25209643) is 3,10-dithiatricyclo[11.2.2.25,8]nonadeca-1(16),5,7,13(17),14,18-hexaene.
What is the SMILES notation for 3,10-dithiatricyclo[11.2.2.25,8]nonadeca-1(16),5,7,13(17),14,18-hexaene?
The canonical SMILES for 3,10-dithiatricyclo[11.2.2.25,8]nonadeca-1(16),5,7,13(17),14,18-hexaene is c1cc2ccc1CCSCc1ccc(cc1)CSC2.
What is the InChIKey of 3,10-dithiatricyclo[11.2.2.25,8]nonadeca-1(16),5,7,13(17),14,18-hexaene?
The InChIKey is ZTGWHIMXMLWZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18S2/c1-3-16-4-2-14(1)9-10-18-11-15-5-7-17(8-6-15)13-19-12-16/h1-8H,9-13H2.
What are the key properties of 3,10-dithiatricyclo[11.2.2.25,8]nonadeca-1(16),5,7,13(17),14,18-hexaene?
3,10-dithiatricyclo[11.2.2.25,8]nonadeca-1(16),5,7,13(17),14,18-hexaene has a molecular weight of 286.46 g/mol, XLogP of 4.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dithiatricyclo[11.2.2.25,8]nonadeca-1(16),5,7,13(17),14,18-hexaene is sourced from PubChem (CID 25209643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).