2-methyl-3-phenylsulfanylnaphthalene-1,4-dione

C17H12O2S — CID 825105

IUPAC2-methyl-3-phenylsulfanylnaphthalene-1,4-dione
SMILESCC1=C(Sc2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H12O2S/c1-11-15(18)13-9-5-6-10-14(13)16(19)17(11)20-12-7-3-2-4-8-12/h2-10H,1H3
InChIKeySUWHTOFNNOUEAD-UHFFFAOYSA-N
MW280.35 g/mol
LogP4.13
Rot. Bonds2

About 2-methyl-3-phenylsulfanylnaphthalene-1,4-dione

2-methyl-3-phenylsulfanylnaphthalene-1,4-dione (PubChem CID 825105) has the molecular formula C17H12O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-methyl-3-phenylsulfanylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-methyl-3-phenylsulfanylnaphthalene-1,4-dione
PubChem CID825105
Molecular FormulaC17H12O2S
Molecular Weight280.35 g/mol
Exact Mass280.06
IUPAC Name2-methyl-3-phenylsulfanylnaphthalene-1,4-dione
SMILESCC1=C(Sc2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H12O2S/c1-11-15(18)13-9-5-6-10-14(13)16(19)17(11)20-12-7-3-2-4-8-12/h2-10H,1H3
InChIKeySUWHTOFNNOUEAD-UHFFFAOYSA-N
XLogP4.13
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenylsulfanylnaphthalene-1,4-dione?
The IUPAC name of 2-methyl-3-phenylsulfanylnaphthalene-1,4-dione (CID 825105) is 2-methyl-3-phenylsulfanylnaphthalene-1,4-dione.
What is the SMILES notation for 2-methyl-3-phenylsulfanylnaphthalene-1,4-dione?
The canonical SMILES for 2-methyl-3-phenylsulfanylnaphthalene-1,4-dione is CC1=C(Sc2ccccc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methyl-3-phenylsulfanylnaphthalene-1,4-dione?
The InChIKey is SUWHTOFNNOUEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O2S/c1-11-15(18)13-9-5-6-10-14(13)16(19)17(11)20-12-7-3-2-4-8-12/h2-10H,1H3.
What are the key properties of 2-methyl-3-phenylsulfanylnaphthalene-1,4-dione?
2-methyl-3-phenylsulfanylnaphthalene-1,4-dione has a molecular weight of 280.35 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenylsulfanylnaphthalene-1,4-dione is sourced from PubChem (CID 825105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).