3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene

C16H16S2 — CID 848874

IUPAC3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene
SMILESc1cc2cc(c1)CSCc1cccc(c1)CSC2
InChIInChI=1S/C16H16S2/c1-3-13-7-14(4-1)10-18-12-16-6-2-5-15(8-16)11-17-9-13/h1-8H,9-12H2
InChIKeyYIUOTPTZRWSBNP-UHFFFAOYSA-N
MW272.44 g/mol
LogP4.87
Rot. Bonds

About 3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene

3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene (PubChem CID 848874) has the molecular formula C16H16S2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene.

Molecular Properties

Compound Name3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene
PubChem CID848874
Molecular FormulaC16H16S2
Molecular Weight272.44 g/mol
Exact Mass272.07
IUPAC Name3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene
SMILESc1cc2cc(c1)CSCc1cccc(c1)CSC2
InChIInChI=1S/C16H16S2/c1-3-13-7-14(4-1)10-18-12-16-6-2-5-15(8-16)11-17-9-13/h1-8H,9-12H2
InChIKeyYIUOTPTZRWSBNP-UHFFFAOYSA-N
XLogP4.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene?
The IUPAC name of 3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene (CID 848874) is 3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene.
What is the SMILES notation for 3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene?
The canonical SMILES for 3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene is c1cc2cc(c1)CSCc1cccc(c1)CSC2.
What is the InChIKey of 3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene?
The InChIKey is YIUOTPTZRWSBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16S2/c1-3-13-7-14(4-1)10-18-12-16-6-2-5-15(8-16)11-17-9-13/h1-8H,9-12H2.
What are the key properties of 3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene?
3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene has a molecular weight of 272.44 g/mol, XLogP of 4.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene is sourced from PubChem (CID 848874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).