2-pentadecylsulfinylnaphthalene-1,4-dione

C25H36O3S — CID 71652242

IUPAC2-pentadecylsulfinylnaphthalene-1,4-dione
SMILESCCCCCCCCCCCCCCCS(=O)C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C25H36O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-29(28)24-20-23(26)21-17-14-15-18-22(21)25(24)27/h14-15,17-18,20H,2-13,16,19H2,1H3
InChIKeyOCXKMZFUMUXSPO-UHFFFAOYSA-N
MW416.63 g/mol
LogP6.79
Rot. Bonds15

About 2-pentadecylsulfinylnaphthalene-1,4-dione

2-pentadecylsulfinylnaphthalene-1,4-dione (PubChem CID 71652242) has the molecular formula C25H36O3S and a molecular weight of 416.63 g/mol. Its IUPAC name is 2-pentadecylsulfinylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-pentadecylsulfinylnaphthalene-1,4-dione
PubChem CID71652242
Molecular FormulaC25H36O3S
Molecular Weight416.63 g/mol
Exact Mass416.24
IUPAC Name2-pentadecylsulfinylnaphthalene-1,4-dione
SMILESCCCCCCCCCCCCCCCS(=O)C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C25H36O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-29(28)24-20-23(26)21-17-14-15-18-22(21)25(24)27/h14-15,17-18,20H,2-13,16,19H2,1H3
InChIKeyOCXKMZFUMUXSPO-UHFFFAOYSA-N
XLogP6.79
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.63
LogP ≤ 56.79
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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Related Compounds

2-hexylsulfinyl-5,8-dimethoxynaphthalene-1,4-dione
CID 69187139
2-hexylnaphthalene-1,4-dione
CID 14200725
2-heptylnaphthalene-1,4-dione
CID 3016258
2-heptylsulfanylnaphthalene-1,4-dione
CID 57411027
octadecylsulfinylbenzene
CID 10937741
2-hexadecylsulfinylisoindole-1,3-dione
CID 86166513
2-[5-(1,4-dioxonaphthalen-2-yl)-1-octylpyrrol-2-yl]naphthalene-1,4-dione
CID 10696448
2-dec-3-ynylnaphthalene-1,4-dione
CID 165064818
2-(oct-3-ynylamino)naphthalene-1,4-dione
CID 146335419
6-octylsulfinyl-3,4-diphenylpyridazine
CID 10971237
1-methyl-4-[(R)-octylsulfinyl]benzene
CID 135058529
ethanol;2-methylnaphthalene-1,4-dione
CID 175255751

Frequently Asked Questions

What is the IUPAC name of 2-pentadecylsulfinylnaphthalene-1,4-dione?
The IUPAC name of 2-pentadecylsulfinylnaphthalene-1,4-dione (CID 71652242) is 2-pentadecylsulfinylnaphthalene-1,4-dione.
What is the SMILES notation for 2-pentadecylsulfinylnaphthalene-1,4-dione?
The canonical SMILES for 2-pentadecylsulfinylnaphthalene-1,4-dione is CCCCCCCCCCCCCCCS(=O)C1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of 2-pentadecylsulfinylnaphthalene-1,4-dione?
The InChIKey is OCXKMZFUMUXSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-29(28)24-20-23(26)21-17-14-15-18-22(21)25(24)27/h14-15,17-18,20H,2-13,16,19H2,1H3.
What are the key properties of 2-pentadecylsulfinylnaphthalene-1,4-dione?
2-pentadecylsulfinylnaphthalene-1,4-dione has a molecular weight of 416.63 g/mol, XLogP of 6.79, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentadecylsulfinylnaphthalene-1,4-dione is sourced from PubChem (CID 71652242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).