2-hexylsulfinyl-5,8-dimethoxynaphthalene-1,4-dione

C18H22O5S — CID 69187139

IUPAC2-hexylsulfinyl-5,8-dimethoxynaphthalene-1,4-dione
SMILESCCCCCCS(=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIInChI=1S/C18H22O5S/c1-4-5-6-7-10-24(21)15-11-12(19)16-13(22-2)8-9-14(23-3)17(16)18(15)20/h8-9,11H,4-7,10H2,1-3H3
InChIKeySCGDDNNBHPWGBT-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.30
Rot. Bonds8

About 2-hexylsulfinyl-5,8-dimethoxynaphthalene-1,4-dione

2-hexylsulfinyl-5,8-dimethoxynaphthalene-1,4-dione (PubChem CID 69187139) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-hexylsulfinyl-5,8-dimethoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-hexylsulfinyl-5,8-dimethoxynaphthalene-1,4-dione
PubChem CID69187139
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Name2-hexylsulfinyl-5,8-dimethoxynaphthalene-1,4-dione
SMILESCCCCCCS(=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIInChI=1S/C18H22O5S/c1-4-5-6-7-10-24(21)15-11-12(19)16-13(22-2)8-9-14(23-3)17(16)18(15)20/h8-9,11H,4-7,10H2,1-3H3
InChIKeySCGDDNNBHPWGBT-UHFFFAOYSA-N
XLogP3.30
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-hexylsulfinyl-5,8-dimethoxynaphthalene-1,4-dione?
The IUPAC name of 2-hexylsulfinyl-5,8-dimethoxynaphthalene-1,4-dione (CID 69187139) is 2-hexylsulfinyl-5,8-dimethoxynaphthalene-1,4-dione.
What is the SMILES notation for 2-hexylsulfinyl-5,8-dimethoxynaphthalene-1,4-dione?
The canonical SMILES for 2-hexylsulfinyl-5,8-dimethoxynaphthalene-1,4-dione is CCCCCCS(=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O.
What is the InChIKey of 2-hexylsulfinyl-5,8-dimethoxynaphthalene-1,4-dione?
The InChIKey is SCGDDNNBHPWGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5S/c1-4-5-6-7-10-24(21)15-11-12(19)16-13(22-2)8-9-14(23-3)17(16)18(15)20/h8-9,11H,4-7,10H2,1-3H3.
What are the key properties of 2-hexylsulfinyl-5,8-dimethoxynaphthalene-1,4-dione?
2-hexylsulfinyl-5,8-dimethoxynaphthalene-1,4-dione has a molecular weight of 350.44 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylsulfinyl-5,8-dimethoxynaphthalene-1,4-dione is sourced from PubChem (CID 69187139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).