2,5-diphenyl-1λ4,3-dithiacyclopenta-1,5-dien-4-one

C15H10OS2 — CID 10912590

IUPAC2,5-diphenyl-1λ4,3-dithiacyclopenta-1,5-dien-4-one
SMILESO=C1SC(c2ccccc2)=S=C1c1ccccc1
InChIInChI=1S/C15H10OS2/c16-14-13(11-7-3-1-4-8-11)17-15(18-14)12-9-5-2-6-10-12/h1-10H
InChIKeyFVWLMVCCZWCWBY-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.39
Rot. Bonds2

About 2,5-diphenyl-1λ4,3-dithiacyclopenta-1,5-dien-4-one

2,5-diphenyl-1λ4,3-dithiacyclopenta-1,5-dien-4-one (PubChem CID 10912590) has the molecular formula C15H10OS2 and a molecular weight of 270.38 g/mol. Its IUPAC name is 2,5-diphenyl-1λ4,3-dithiacyclopenta-1,5-dien-4-one.

Molecular Properties

Compound Name2,5-diphenyl-1λ4,3-dithiacyclopenta-1,5-dien-4-one
PubChem CID10912590
Molecular FormulaC15H10OS2
Molecular Weight270.38 g/mol
Exact Mass270.02
IUPAC Name2,5-diphenyl-1λ4,3-dithiacyclopenta-1,5-dien-4-one
SMILESO=C1SC(c2ccccc2)=S=C1c1ccccc1
InChIInChI=1S/C15H10OS2/c16-14-13(11-7-3-1-4-8-11)17-15(18-14)12-9-5-2-6-10-12/h1-10H
InChIKeyFVWLMVCCZWCWBY-UHFFFAOYSA-N
XLogP3.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-diphenyl-1λ4,3-dithiacyclopenta-1,5-dien-4-one?
The IUPAC name of 2,5-diphenyl-1λ4,3-dithiacyclopenta-1,5-dien-4-one (CID 10912590) is 2,5-diphenyl-1λ4,3-dithiacyclopenta-1,5-dien-4-one.
What is the SMILES notation for 2,5-diphenyl-1λ4,3-dithiacyclopenta-1,5-dien-4-one?
The canonical SMILES for 2,5-diphenyl-1λ4,3-dithiacyclopenta-1,5-dien-4-one is O=C1SC(c2ccccc2)=S=C1c1ccccc1.
What is the InChIKey of 2,5-diphenyl-1λ4,3-dithiacyclopenta-1,5-dien-4-one?
The InChIKey is FVWLMVCCZWCWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10OS2/c16-14-13(11-7-3-1-4-8-11)17-15(18-14)12-9-5-2-6-10-12/h1-10H.
What are the key properties of 2,5-diphenyl-1λ4,3-dithiacyclopenta-1,5-dien-4-one?
2,5-diphenyl-1λ4,3-dithiacyclopenta-1,5-dien-4-one has a molecular weight of 270.38 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diphenyl-1λ4,3-dithiacyclopenta-1,5-dien-4-one is sourced from PubChem (CID 10912590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).