2-(4-tert-butylphenyl)sulfanyl-3-ethoxynaphthalene-1,4-dione

C22H22O3S — CID 71724463

IUPAC2-(4-tert-butylphenyl)sulfanyl-3-ethoxynaphthalene-1,4-dione
SMILESCCOC1=C(Sc2ccc(C(C)(C)C)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H22O3S/c1-5-25-20-18(23)16-8-6-7-9-17(16)19(24)21(20)26-15-12-10-14(11-13-15)22(2,3)4/h6-13H,5H2,1-4H3
InChIKeyJKKBDVIZTWHPOP-UHFFFAOYSA-N
MW366.48 g/mol
LogP5.40
Rot. Bonds4

About 2-(4-tert-butylphenyl)sulfanyl-3-ethoxynaphthalene-1,4-dione

2-(4-tert-butylphenyl)sulfanyl-3-ethoxynaphthalene-1,4-dione (PubChem CID 71724463) has the molecular formula C22H22O3S and a molecular weight of 366.48 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfanyl-3-ethoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfanyl-3-ethoxynaphthalene-1,4-dione
PubChem CID71724463
Molecular FormulaC22H22O3S
Molecular Weight366.48 g/mol
Exact Mass366.13
IUPAC Name2-(4-tert-butylphenyl)sulfanyl-3-ethoxynaphthalene-1,4-dione
SMILESCCOC1=C(Sc2ccc(C(C)(C)C)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H22O3S/c1-5-25-20-18(23)16-8-6-7-9-17(16)19(24)21(20)26-15-12-10-14(11-13-15)22(2,3)4/h6-13H,5H2,1-4H3
InChIKeyJKKBDVIZTWHPOP-UHFFFAOYSA-N
XLogP5.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.48
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-tert-butylphenyl)sulfanyl-3-ethoxynaphthalene-1,4-dione?
The IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-3-ethoxynaphthalene-1,4-dione (CID 71724463) is 2-(4-tert-butylphenyl)sulfanyl-3-ethoxynaphthalene-1,4-dione.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfanyl-3-ethoxynaphthalene-1,4-dione?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfanyl-3-ethoxynaphthalene-1,4-dione is CCOC1=C(Sc2ccc(C(C)(C)C)cc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfanyl-3-ethoxynaphthalene-1,4-dione?
The InChIKey is JKKBDVIZTWHPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3S/c1-5-25-20-18(23)16-8-6-7-9-17(16)19(24)21(20)26-15-12-10-14(11-13-15)22(2,3)4/h6-13H,5H2,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)sulfanyl-3-ethoxynaphthalene-1,4-dione?
2-(4-tert-butylphenyl)sulfanyl-3-ethoxynaphthalene-1,4-dione has a molecular weight of 366.48 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfanyl-3-ethoxynaphthalene-1,4-dione is sourced from PubChem (CID 71724463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).