3,12-dithiatricyclo[13.2.2.16,10]icosa-1(18),6(20),7,9,15(19),16-hexaene

C18H20S2 — CID 100939879

IUPAC3,12-dithiatricyclo[13.2.2.16,10]icosa-1(18),6(20),7,9,15(19),16-hexaene
SMILESc1cc2cc(c1)CSCCc1ccc(cc1)CSCC2
InChIInChI=1S/C18H20S2/c1-2-16-9-11-19-13-17-6-4-15(5-7-17)8-10-20-14-18(3-1)12-16/h1-7,12H,8-11,13-14H2
InChIKeyGPQBYEKMECJFKA-UHFFFAOYSA-N
MW300.49 g/mol
LogP4.95
Rot. Bonds

About 3,12-dithiatricyclo[13.2.2.16,10]icosa-1(18),6(20),7,9,15(19),16-hexaene

3,12-dithiatricyclo[13.2.2.16,10]icosa-1(18),6(20),7,9,15(19),16-hexaene (PubChem CID 100939879) has the molecular formula C18H20S2 and a molecular weight of 300.49 g/mol. Its IUPAC name is 3,12-dithiatricyclo[13.2.2.16,10]icosa-1(18),6(20),7,9,15(19),16-hexaene.

Molecular Properties

Compound Name3,12-dithiatricyclo[13.2.2.16,10]icosa-1(18),6(20),7,9,15(19),16-hexaene
PubChem CID100939879
Molecular FormulaC18H20S2
Molecular Weight300.49 g/mol
Exact Mass300.10
IUPAC Name3,12-dithiatricyclo[13.2.2.16,10]icosa-1(18),6(20),7,9,15(19),16-hexaene
SMILESc1cc2cc(c1)CSCCc1ccc(cc1)CSCC2
InChIInChI=1S/C18H20S2/c1-2-16-9-11-19-13-17-6-4-15(5-7-17)8-10-20-14-18(3-1)12-16/h1-7,12H,8-11,13-14H2
InChIKeyGPQBYEKMECJFKA-UHFFFAOYSA-N
XLogP4.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,12-dithiatricyclo[13.2.2.16,10]icosa-1(18),6(20),7,9,15(19),16-hexaene?
The IUPAC name of 3,12-dithiatricyclo[13.2.2.16,10]icosa-1(18),6(20),7,9,15(19),16-hexaene (CID 100939879) is 3,12-dithiatricyclo[13.2.2.16,10]icosa-1(18),6(20),7,9,15(19),16-hexaene.
What is the SMILES notation for 3,12-dithiatricyclo[13.2.2.16,10]icosa-1(18),6(20),7,9,15(19),16-hexaene?
The canonical SMILES for 3,12-dithiatricyclo[13.2.2.16,10]icosa-1(18),6(20),7,9,15(19),16-hexaene is c1cc2cc(c1)CSCCc1ccc(cc1)CSCC2.
What is the InChIKey of 3,12-dithiatricyclo[13.2.2.16,10]icosa-1(18),6(20),7,9,15(19),16-hexaene?
The InChIKey is GPQBYEKMECJFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20S2/c1-2-16-9-11-19-13-17-6-4-15(5-7-17)8-10-20-14-18(3-1)12-16/h1-7,12H,8-11,13-14H2.
What are the key properties of 3,12-dithiatricyclo[13.2.2.16,10]icosa-1(18),6(20),7,9,15(19),16-hexaene?
3,12-dithiatricyclo[13.2.2.16,10]icosa-1(18),6(20),7,9,15(19),16-hexaene has a molecular weight of 300.49 g/mol, XLogP of 4.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-dithiatricyclo[13.2.2.16,10]icosa-1(18),6(20),7,9,15(19),16-hexaene is sourced from PubChem (CID 100939879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).