5-(2-ethylphenyl)sulfinyl-2,3-dimethoxynaphthalene-1,4-dione

C20H18O5S — CID 13255296

IUPAC5-(2-ethylphenyl)sulfinyl-2,3-dimethoxynaphthalene-1,4-dione
SMILESCCc1ccccc1S(=O)c1cccc2c1C(=O)C(OC)=C(OC)C2=O
InChIInChI=1S/C20H18O5S/c1-4-12-8-5-6-10-14(12)26(23)15-11-7-9-13-16(15)18(22)20(25-3)19(24-2)17(13)21/h5-11H,4H2,1-3H3
InChIKeySKJWSOGXZPKVFC-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.30
Rot. Bonds5

About 5-(2-ethylphenyl)sulfinyl-2,3-dimethoxynaphthalene-1,4-dione

5-(2-ethylphenyl)sulfinyl-2,3-dimethoxynaphthalene-1,4-dione (PubChem CID 13255296) has the molecular formula C20H18O5S and a molecular weight of 370.43 g/mol. Its IUPAC name is 5-(2-ethylphenyl)sulfinyl-2,3-dimethoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name5-(2-ethylphenyl)sulfinyl-2,3-dimethoxynaphthalene-1,4-dione
PubChem CID13255296
Molecular FormulaC20H18O5S
Molecular Weight370.43 g/mol
Exact Mass370.09
IUPAC Name5-(2-ethylphenyl)sulfinyl-2,3-dimethoxynaphthalene-1,4-dione
SMILESCCc1ccccc1S(=O)c1cccc2c1C(=O)C(OC)=C(OC)C2=O
InChIInChI=1S/C20H18O5S/c1-4-12-8-5-6-10-14(12)26(23)15-11-7-9-13-16(15)18(22)20(25-3)19(24-2)17(13)21/h5-11H,4H2,1-3H3
InChIKeySKJWSOGXZPKVFC-UHFFFAOYSA-N
XLogP3.30
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-(2-ethylphenyl)sulfinyl-2,3-dimethoxynaphthalene-1,4-dione?
The IUPAC name of 5-(2-ethylphenyl)sulfinyl-2,3-dimethoxynaphthalene-1,4-dione (CID 13255296) is 5-(2-ethylphenyl)sulfinyl-2,3-dimethoxynaphthalene-1,4-dione.
What is the SMILES notation for 5-(2-ethylphenyl)sulfinyl-2,3-dimethoxynaphthalene-1,4-dione?
The canonical SMILES for 5-(2-ethylphenyl)sulfinyl-2,3-dimethoxynaphthalene-1,4-dione is CCc1ccccc1S(=O)c1cccc2c1C(=O)C(OC)=C(OC)C2=O.
What is the InChIKey of 5-(2-ethylphenyl)sulfinyl-2,3-dimethoxynaphthalene-1,4-dione?
The InChIKey is SKJWSOGXZPKVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5S/c1-4-12-8-5-6-10-14(12)26(23)15-11-7-9-13-16(15)18(22)20(25-3)19(24-2)17(13)21/h5-11H,4H2,1-3H3.
What are the key properties of 5-(2-ethylphenyl)sulfinyl-2,3-dimethoxynaphthalene-1,4-dione?
5-(2-ethylphenyl)sulfinyl-2,3-dimethoxynaphthalene-1,4-dione has a molecular weight of 370.43 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylphenyl)sulfinyl-2,3-dimethoxynaphthalene-1,4-dione is sourced from PubChem (CID 13255296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).