1,8-diphenyl-9,11-dithiatricyclo[6.2.1.02,7]undeca-2,4,6-trien-10-one

C21H14OS2 — CID 134907241

IUPAC1,8-diphenyl-9,11-dithiatricyclo[6.2.1.02,7]undeca-2,4,6-trien-10-one
SMILESO=C1SC2(c3ccccc3)SC1(c1ccccc1)c1ccccc12
InChIInChI=1S/C21H14OS2/c22-19-20(15-9-3-1-4-10-15)17-13-7-8-14-18(17)21(23-19,24-20)16-11-5-2-6-12-16/h1-14H
InChIKeyLAZJFVCXQXFCTA-UHFFFAOYSA-N
MW346.48 g/mol
LogP5.15
Rot. Bonds2

About 1,8-diphenyl-9,11-dithiatricyclo[6.2.1.02,7]undeca-2,4,6-trien-10-one

1,8-diphenyl-9,11-dithiatricyclo[6.2.1.02,7]undeca-2,4,6-trien-10-one (PubChem CID 134907241) has the molecular formula C21H14OS2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 1,8-diphenyl-9,11-dithiatricyclo[6.2.1.02,7]undeca-2,4,6-trien-10-one.

Molecular Properties

Compound Name1,8-diphenyl-9,11-dithiatricyclo[6.2.1.02,7]undeca-2,4,6-trien-10-one
PubChem CID134907241
Molecular FormulaC21H14OS2
Molecular Weight346.48 g/mol
Exact Mass346.05
IUPAC Name1,8-diphenyl-9,11-dithiatricyclo[6.2.1.02,7]undeca-2,4,6-trien-10-one
SMILESO=C1SC2(c3ccccc3)SC1(c1ccccc1)c1ccccc12
InChIInChI=1S/C21H14OS2/c22-19-20(15-9-3-1-4-10-15)17-13-7-8-14-18(17)21(23-19,24-20)16-11-5-2-6-12-16/h1-14H
InChIKeyLAZJFVCXQXFCTA-UHFFFAOYSA-N
XLogP5.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.48
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,8-diphenyl-9,11-dithiatricyclo[6.2.1.02,7]undeca-2,4,6-trien-10-one?
The IUPAC name of 1,8-diphenyl-9,11-dithiatricyclo[6.2.1.02,7]undeca-2,4,6-trien-10-one (CID 134907241) is 1,8-diphenyl-9,11-dithiatricyclo[6.2.1.02,7]undeca-2,4,6-trien-10-one.
What is the SMILES notation for 1,8-diphenyl-9,11-dithiatricyclo[6.2.1.02,7]undeca-2,4,6-trien-10-one?
The canonical SMILES for 1,8-diphenyl-9,11-dithiatricyclo[6.2.1.02,7]undeca-2,4,6-trien-10-one is O=C1SC2(c3ccccc3)SC1(c1ccccc1)c1ccccc12.
What is the InChIKey of 1,8-diphenyl-9,11-dithiatricyclo[6.2.1.02,7]undeca-2,4,6-trien-10-one?
The InChIKey is LAZJFVCXQXFCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14OS2/c22-19-20(15-9-3-1-4-10-15)17-13-7-8-14-18(17)21(23-19,24-20)16-11-5-2-6-12-16/h1-14H.
What are the key properties of 1,8-diphenyl-9,11-dithiatricyclo[6.2.1.02,7]undeca-2,4,6-trien-10-one?
1,8-diphenyl-9,11-dithiatricyclo[6.2.1.02,7]undeca-2,4,6-trien-10-one has a molecular weight of 346.48 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-diphenyl-9,11-dithiatricyclo[6.2.1.02,7]undeca-2,4,6-trien-10-one is sourced from PubChem (CID 134907241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).