2-hexylsulfinylnaphthalene-1,4-dione

C16H18O3S — CID 71652235

IUPAC2-hexylsulfinylnaphthalene-1,4-dione
SMILESCCCCCCS(=O)C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C16H18O3S/c1-2-3-4-7-10-20(19)15-11-14(17)12-8-5-6-9-13(12)16(15)18/h5-6,8-9,11H,2-4,7,10H2,1H3
InChIKeyMWVLAUDNGWLVBH-UHFFFAOYSA-N
MW290.38 g/mol
LogP3.28
Rot. Bonds6

About 2-hexylsulfinylnaphthalene-1,4-dione

2-hexylsulfinylnaphthalene-1,4-dione (PubChem CID 71652235) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is 2-hexylsulfinylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-hexylsulfinylnaphthalene-1,4-dione
PubChem CID71652235
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name2-hexylsulfinylnaphthalene-1,4-dione
SMILESCCCCCCS(=O)C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C16H18O3S/c1-2-3-4-7-10-20(19)15-11-14(17)12-8-5-6-9-13(12)16(15)18/h5-6,8-9,11H,2-4,7,10H2,1H3
InChIKeyMWVLAUDNGWLVBH-UHFFFAOYSA-N
XLogP3.28
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 53.28
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-hexylsulfinylnaphthalene-1,4-dione?
The IUPAC name of 2-hexylsulfinylnaphthalene-1,4-dione (CID 71652235) is 2-hexylsulfinylnaphthalene-1,4-dione.
What is the SMILES notation for 2-hexylsulfinylnaphthalene-1,4-dione?
The canonical SMILES for 2-hexylsulfinylnaphthalene-1,4-dione is CCCCCCS(=O)C1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of 2-hexylsulfinylnaphthalene-1,4-dione?
The InChIKey is MWVLAUDNGWLVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S/c1-2-3-4-7-10-20(19)15-11-14(17)12-8-5-6-9-13(12)16(15)18/h5-6,8-9,11H,2-4,7,10H2,1H3.
What are the key properties of 2-hexylsulfinylnaphthalene-1,4-dione?
2-hexylsulfinylnaphthalene-1,4-dione has a molecular weight of 290.38 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylsulfinylnaphthalene-1,4-dione is sourced from PubChem (CID 71652235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).