2-pentylsulfanylnaphthalene-1,4-dione

C15H16O2S — CID 71324516

IUPAC2-pentylsulfanylnaphthalene-1,4-dione
SMILESCCCCCSC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C15H16O2S/c1-2-3-6-9-18-14-10-13(16)11-7-4-5-8-12(11)15(14)17/h4-5,7-8,10H,2-3,6,9H2,1H3
InChIKeyLQSDCDUEAAAENU-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.87
Rot. Bonds5

About 2-pentylsulfanylnaphthalene-1,4-dione

2-pentylsulfanylnaphthalene-1,4-dione (PubChem CID 71324516) has the molecular formula C15H16O2S and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-pentylsulfanylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-pentylsulfanylnaphthalene-1,4-dione
PubChem CID71324516
Molecular FormulaC15H16O2S
Molecular Weight260.36 g/mol
Exact Mass260.09
IUPAC Name2-pentylsulfanylnaphthalene-1,4-dione
SMILESCCCCCSC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C15H16O2S/c1-2-3-6-9-18-14-10-13(16)11-7-4-5-8-12(11)15(14)17/h4-5,7-8,10H,2-3,6,9H2,1H3
InChIKeyLQSDCDUEAAAENU-UHFFFAOYSA-N
XLogP3.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pentylsulfanylnaphthalene-1,4-dione?
The IUPAC name of 2-pentylsulfanylnaphthalene-1,4-dione (CID 71324516) is 2-pentylsulfanylnaphthalene-1,4-dione.
What is the SMILES notation for 2-pentylsulfanylnaphthalene-1,4-dione?
The canonical SMILES for 2-pentylsulfanylnaphthalene-1,4-dione is CCCCCSC1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of 2-pentylsulfanylnaphthalene-1,4-dione?
The InChIKey is LQSDCDUEAAAENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2S/c1-2-3-6-9-18-14-10-13(16)11-7-4-5-8-12(11)15(14)17/h4-5,7-8,10H,2-3,6,9H2,1H3.
What are the key properties of 2-pentylsulfanylnaphthalene-1,4-dione?
2-pentylsulfanylnaphthalene-1,4-dione has a molecular weight of 260.36 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentylsulfanylnaphthalene-1,4-dione is sourced from PubChem (CID 71324516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).