1,1-dioxo-2-phenylbenzo[h]thiochromen-4-one

C₁₉H₁₂O₃S — CID 155529320

About 1,1-dioxo-2-phenylbenzo[h]thiochromen-4-one

1,1-dioxo-2-phenylbenzo[h]thiochromen-4-one (PubChem CID 155529320) has the molecular formula C₁₉H₁₂O₃S and a molecular weight of 320.37 g/mol. Its IUPAC name is 1,1-dioxo-2-phenylbenzo[h]thiochromen-4-one.

Molecular Properties

• Compound Name: 1,1-dioxo-2-phenylbenzo[h]thiochromen-4-one
• PubChem CID: 155529320
• Molecular Formula: C₁₉H₁₂O₃S
• Molecular Weight: 320.37 g/mol
• Exact Mass: 320.05
• IUPAC Name: 1,1-dioxo-2-phenylbenzo[h]thiochromen-4-one
• SMILES: O=C1C=C(c2ccccc2)S(=O)(=O)c2c1ccc1ccccc21
• InChI: InChI=1S/C19H12O3S/c20-17-12-18(14-7-2-1-3-8-14)23(21,22)19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
• InChIKey: ZQDVSNDMKQZBKC-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 51.21 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	320.37
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-phenylbenzo[h]thiochromen-4-one?

The IUPAC name of 1,1-dioxo-2-phenylbenzo[h]thiochromen-4-one (CID 155529320) is 1,1-dioxo-2-phenylbenzo[h]thiochromen-4-one.

What is the SMILES notation for 1,1-dioxo-2-phenylbenzo[h]thiochromen-4-one?

The canonical SMILES for 1,1-dioxo-2-phenylbenzo[h]thiochromen-4-one is O=C1C=C(c2ccccc2)S(=O)(=O)c2c1ccc1ccccc21.

What is the InChIKey of 1,1-dioxo-2-phenylbenzo[h]thiochromen-4-one?

The InChIKey is ZQDVSNDMKQZBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12O3S/c20-17-12-18(14-7-2-1-3-8-14)23(21,22)19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H.

What are the key properties of 1,1-dioxo-2-phenylbenzo[h]thiochromen-4-one?

1,1-dioxo-2-phenylbenzo[h]thiochromen-4-one has a molecular weight of 320.37 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-dioxo-2-phenylbenzo[h]thiochromen-4-one is sourced from PubChem (CID 155529320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155529320 — identifiers, structure, computed properties (public domain)

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