1-amino-6-phenylsulfanylanthracene-9,10-dione

C20H13NO2S — CID 20540571

IUPAC1-amino-6-phenylsulfanylanthracene-9,10-dione
SMILESNc1cccc2c1C(=O)c1ccc(Sc3ccccc3)cc1C2=O
InChIInChI=1S/C20H13NO2S/c21-17-8-4-7-15-18(17)20(23)14-10-9-13(11-16(14)19(15)22)24-12-5-2-1-3-6-12/h1-11H,21H2
InChIKeyWFJARLQIUKONEX-UHFFFAOYSA-N
MW331.40 g/mol
LogP4.20
Rot. Bonds2

About 1-amino-6-phenylsulfanylanthracene-9,10-dione

1-amino-6-phenylsulfanylanthracene-9,10-dione (PubChem CID 20540571) has the molecular formula C20H13NO2S and a molecular weight of 331.40 g/mol. Its IUPAC name is 1-amino-6-phenylsulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-6-phenylsulfanylanthracene-9,10-dione
PubChem CID20540571
Molecular FormulaC20H13NO2S
Molecular Weight331.40 g/mol
Exact Mass331.07
IUPAC Name1-amino-6-phenylsulfanylanthracene-9,10-dione
SMILESNc1cccc2c1C(=O)c1ccc(Sc3ccccc3)cc1C2=O
InChIInChI=1S/C20H13NO2S/c21-17-8-4-7-15-18(17)20(23)14-10-9-13(11-16(14)19(15)22)24-12-5-2-1-3-6-12/h1-11H,21H2
InChIKeyWFJARLQIUKONEX-UHFFFAOYSA-N
XLogP4.20
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-6-phenylsulfanylanthracene-9,10-dione?
The IUPAC name of 1-amino-6-phenylsulfanylanthracene-9,10-dione (CID 20540571) is 1-amino-6-phenylsulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-amino-6-phenylsulfanylanthracene-9,10-dione?
The canonical SMILES for 1-amino-6-phenylsulfanylanthracene-9,10-dione is Nc1cccc2c1C(=O)c1ccc(Sc3ccccc3)cc1C2=O.
What is the InChIKey of 1-amino-6-phenylsulfanylanthracene-9,10-dione?
The InChIKey is WFJARLQIUKONEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO2S/c21-17-8-4-7-15-18(17)20(23)14-10-9-13(11-16(14)19(15)22)24-12-5-2-1-3-6-12/h1-11H,21H2.
What are the key properties of 1-amino-6-phenylsulfanylanthracene-9,10-dione?
1-amino-6-phenylsulfanylanthracene-9,10-dione has a molecular weight of 331.40 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-6-phenylsulfanylanthracene-9,10-dione is sourced from PubChem (CID 20540571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).