4-phenylsulfanylnaphthalene-1,2-dione

C16H10O2S — CID 617220

IUPAC4-phenylsulfanylnaphthalene-1,2-dione
SMILESO=C1C=C(Sc2ccccc2)c2ccccc2C1=O
InChIInChI=1S/C16H10O2S/c17-14-10-15(19-11-6-2-1-3-7-11)12-8-4-5-9-13(12)16(14)18/h1-10H
InChIKeyUWMHVYAJPQJQMD-UHFFFAOYSA-N
MW266.32 g/mol
LogP3.59
Rot. Bonds2

About 4-phenylsulfanylnaphthalene-1,2-dione

4-phenylsulfanylnaphthalene-1,2-dione (PubChem CID 617220) has the molecular formula C16H10O2S and a molecular weight of 266.32 g/mol. Its IUPAC name is 4-phenylsulfanylnaphthalene-1,2-dione.

Molecular Properties

Compound Name4-phenylsulfanylnaphthalene-1,2-dione
PubChem CID617220
Molecular FormulaC16H10O2S
Molecular Weight266.32 g/mol
Exact Mass266.04
IUPAC Name4-phenylsulfanylnaphthalene-1,2-dione
SMILESO=C1C=C(Sc2ccccc2)c2ccccc2C1=O
InChIInChI=1S/C16H10O2S/c17-14-10-15(19-11-6-2-1-3-7-11)12-8-4-5-9-13(12)16(14)18/h1-10H
InChIKeyUWMHVYAJPQJQMD-UHFFFAOYSA-N
XLogP3.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-phenylsulfanylnaphthalene-1,2-dione?
The IUPAC name of 4-phenylsulfanylnaphthalene-1,2-dione (CID 617220) is 4-phenylsulfanylnaphthalene-1,2-dione.
What is the SMILES notation for 4-phenylsulfanylnaphthalene-1,2-dione?
The canonical SMILES for 4-phenylsulfanylnaphthalene-1,2-dione is O=C1C=C(Sc2ccccc2)c2ccccc2C1=O.
What is the InChIKey of 4-phenylsulfanylnaphthalene-1,2-dione?
The InChIKey is UWMHVYAJPQJQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O2S/c17-14-10-15(19-11-6-2-1-3-7-11)12-8-4-5-9-13(12)16(14)18/h1-10H.
What are the key properties of 4-phenylsulfanylnaphthalene-1,2-dione?
4-phenylsulfanylnaphthalene-1,2-dione has a molecular weight of 266.32 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanylnaphthalene-1,2-dione is sourced from PubChem (CID 617220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).