2-butylsulfinylnaphthalene-1,4-dione

C14H14O3S — CID 71654559

IUPAC2-butylsulfinylnaphthalene-1,4-dione
SMILESCCCCS(=O)C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C14H14O3S/c1-2-3-8-18(17)13-9-12(15)10-6-4-5-7-11(10)14(13)16/h4-7,9H,2-3,8H2,1H3
InChIKeyKDEVQSDAGAIJNU-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.50
Rot. Bonds4

About 2-butylsulfinylnaphthalene-1,4-dione

2-butylsulfinylnaphthalene-1,4-dione (PubChem CID 71654559) has the molecular formula C14H14O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-butylsulfinylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-butylsulfinylnaphthalene-1,4-dione
PubChem CID71654559
Molecular FormulaC14H14O3S
Molecular Weight262.33 g/mol
Exact Mass262.07
IUPAC Name2-butylsulfinylnaphthalene-1,4-dione
SMILESCCCCS(=O)C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C14H14O3S/c1-2-3-8-18(17)13-9-12(15)10-6-4-5-7-11(10)14(13)16/h4-7,9H,2-3,8H2,1H3
InChIKeyKDEVQSDAGAIJNU-UHFFFAOYSA-N
XLogP2.50
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfinylnaphthalene-1,4-dione?
The IUPAC name of 2-butylsulfinylnaphthalene-1,4-dione (CID 71654559) is 2-butylsulfinylnaphthalene-1,4-dione.
What is the SMILES notation for 2-butylsulfinylnaphthalene-1,4-dione?
The canonical SMILES for 2-butylsulfinylnaphthalene-1,4-dione is CCCCS(=O)C1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of 2-butylsulfinylnaphthalene-1,4-dione?
The InChIKey is KDEVQSDAGAIJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S/c1-2-3-8-18(17)13-9-12(15)10-6-4-5-7-11(10)14(13)16/h4-7,9H,2-3,8H2,1H3.
What are the key properties of 2-butylsulfinylnaphthalene-1,4-dione?
2-butylsulfinylnaphthalene-1,4-dione has a molecular weight of 262.33 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfinylnaphthalene-1,4-dione is sourced from PubChem (CID 71654559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).