1,5-diphenylthiopyrano[3,2-b]thiopyran-1,5-diium

C20H16S2+2 — CID 20793386

IUPAC1,5-diphenylthiopyrano[3,2-b]thiopyran-1,5-diium
SMILESC1=C[S+](c2ccccc2)C2=CC=C[S+](c3ccccc3)C2=C1
InChIInChI=1S/C20H16S2/c1-3-9-17(10-4-1)21-15-7-14-20-19(21)13-8-16-22(20)18-11-5-2-6-12-18/h1-16H/q+2
InChIKeyZLLALMPIYCUYER-UHFFFAOYSA-N
MW320.48 g/mol
LogP5.16
Rot. Bonds2

About 1,5-diphenylthiopyrano[3,2-b]thiopyran-1,5-diium

1,5-diphenylthiopyrano[3,2-b]thiopyran-1,5-diium (PubChem CID 20793386) has the molecular formula C20H16S2+2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 1,5-diphenylthiopyrano[3,2-b]thiopyran-1,5-diium.

Molecular Properties

Compound Name1,5-diphenylthiopyrano[3,2-b]thiopyran-1,5-diium
PubChem CID20793386
Molecular FormulaC20H16S2+2
Molecular Weight320.48 g/mol
Exact Mass320.07
IUPAC Name1,5-diphenylthiopyrano[3,2-b]thiopyran-1,5-diium
SMILESC1=C[S+](c2ccccc2)C2=CC=C[S+](c3ccccc3)C2=C1
InChIInChI=1S/C20H16S2/c1-3-9-17(10-4-1)21-15-7-14-20-19(21)13-8-16-22(20)18-11-5-2-6-12-18/h1-16H/q+2
InChIKeyZLLALMPIYCUYER-UHFFFAOYSA-N
XLogP5.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.48
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-diphenylthiopyrano[3,2-b]thiopyran-1,5-diium?
The IUPAC name of 1,5-diphenylthiopyrano[3,2-b]thiopyran-1,5-diium (CID 20793386) is 1,5-diphenylthiopyrano[3,2-b]thiopyran-1,5-diium.
What is the SMILES notation for 1,5-diphenylthiopyrano[3,2-b]thiopyran-1,5-diium?
The canonical SMILES for 1,5-diphenylthiopyrano[3,2-b]thiopyran-1,5-diium is C1=C[S+](c2ccccc2)C2=CC=C[S+](c3ccccc3)C2=C1.
What is the InChIKey of 1,5-diphenylthiopyrano[3,2-b]thiopyran-1,5-diium?
The InChIKey is ZLLALMPIYCUYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16S2/c1-3-9-17(10-4-1)21-15-7-14-20-19(21)13-8-16-22(20)18-11-5-2-6-12-18/h1-16H/q+2.
What are the key properties of 1,5-diphenylthiopyrano[3,2-b]thiopyran-1,5-diium?
1,5-diphenylthiopyrano[3,2-b]thiopyran-1,5-diium has a molecular weight of 320.48 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diphenylthiopyrano[3,2-b]thiopyran-1,5-diium is sourced from PubChem (CID 20793386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).