2-nonylsulfinylnaphthalene-1,4-dione

C19H24O3S — CID 71652238

IUPAC2-nonylsulfinylnaphthalene-1,4-dione
SMILESCCCCCCCCCS(=O)C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C19H24O3S/c1-2-3-4-5-6-7-10-13-23(22)18-14-17(20)15-11-8-9-12-16(15)19(18)21/h8-9,11-12,14H,2-7,10,13H2,1H3
InChIKeyLMTVWCHNXOVCFK-UHFFFAOYSA-N
MW332.46 g/mol
LogP4.45
Rot. Bonds9

About 2-nonylsulfinylnaphthalene-1,4-dione

2-nonylsulfinylnaphthalene-1,4-dione (PubChem CID 71652238) has the molecular formula C19H24O3S and a molecular weight of 332.46 g/mol. Its IUPAC name is 2-nonylsulfinylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-nonylsulfinylnaphthalene-1,4-dione
PubChem CID71652238
Molecular FormulaC19H24O3S
Molecular Weight332.46 g/mol
Exact Mass332.14
IUPAC Name2-nonylsulfinylnaphthalene-1,4-dione
SMILESCCCCCCCCCS(=O)C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C19H24O3S/c1-2-3-4-5-6-7-10-13-23(22)18-14-17(20)15-11-8-9-12-16(15)19(18)21/h8-9,11-12,14H,2-7,10,13H2,1H3
InChIKeyLMTVWCHNXOVCFK-UHFFFAOYSA-N
XLogP4.45
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 54.45
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-nonylsulfinylnaphthalene-1,4-dione?
The IUPAC name of 2-nonylsulfinylnaphthalene-1,4-dione (CID 71652238) is 2-nonylsulfinylnaphthalene-1,4-dione.
What is the SMILES notation for 2-nonylsulfinylnaphthalene-1,4-dione?
The canonical SMILES for 2-nonylsulfinylnaphthalene-1,4-dione is CCCCCCCCCS(=O)C1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of 2-nonylsulfinylnaphthalene-1,4-dione?
The InChIKey is LMTVWCHNXOVCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3S/c1-2-3-4-5-6-7-10-13-23(22)18-14-17(20)15-11-8-9-12-16(15)19(18)21/h8-9,11-12,14H,2-7,10,13H2,1H3.
What are the key properties of 2-nonylsulfinylnaphthalene-1,4-dione?
2-nonylsulfinylnaphthalene-1,4-dione has a molecular weight of 332.46 g/mol, XLogP of 4.45, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nonylsulfinylnaphthalene-1,4-dione is sourced from PubChem (CID 71652238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).