1-amino-5-(4-methylphenyl)sulfanylanthracene-9,10-dione

C21H15NO2S — CID 22759171

IUPAC1-amino-5-(4-methylphenyl)sulfanylanthracene-9,10-dione
SMILESCc1ccc(Sc2cccc3c2C(=O)c2cccc(N)c2C3=O)cc1
InChIInChI=1S/C21H15NO2S/c1-12-8-10-13(11-9-12)25-17-7-3-5-15-19(17)21(24)14-4-2-6-16(22)18(14)20(15)23/h2-11H,22H2,1H3
InChIKeyDGCLKFHZFUPUIW-UHFFFAOYSA-N
MW345.42 g/mol
LogP4.50
Rot. Bonds2

About 1-amino-5-(4-methylphenyl)sulfanylanthracene-9,10-dione

1-amino-5-(4-methylphenyl)sulfanylanthracene-9,10-dione (PubChem CID 22759171) has the molecular formula C21H15NO2S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-amino-5-(4-methylphenyl)sulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-5-(4-methylphenyl)sulfanylanthracene-9,10-dione
PubChem CID22759171
Molecular FormulaC21H15NO2S
Molecular Weight345.42 g/mol
Exact Mass345.08
IUPAC Name1-amino-5-(4-methylphenyl)sulfanylanthracene-9,10-dione
SMILESCc1ccc(Sc2cccc3c2C(=O)c2cccc(N)c2C3=O)cc1
InChIInChI=1S/C21H15NO2S/c1-12-8-10-13(11-9-12)25-17-7-3-5-15-19(17)21(24)14-4-2-6-16(22)18(14)20(15)23/h2-11H,22H2,1H3
InChIKeyDGCLKFHZFUPUIW-UHFFFAOYSA-N
XLogP4.50
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 54.50
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-5-(4-methylphenyl)sulfanylanthracene-9,10-dione?
The IUPAC name of 1-amino-5-(4-methylphenyl)sulfanylanthracene-9,10-dione (CID 22759171) is 1-amino-5-(4-methylphenyl)sulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-amino-5-(4-methylphenyl)sulfanylanthracene-9,10-dione?
The canonical SMILES for 1-amino-5-(4-methylphenyl)sulfanylanthracene-9,10-dione is Cc1ccc(Sc2cccc3c2C(=O)c2cccc(N)c2C3=O)cc1.
What is the InChIKey of 1-amino-5-(4-methylphenyl)sulfanylanthracene-9,10-dione?
The InChIKey is DGCLKFHZFUPUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO2S/c1-12-8-10-13(11-9-12)25-17-7-3-5-15-19(17)21(24)14-4-2-6-16(22)18(14)20(15)23/h2-11H,22H2,1H3.
What are the key properties of 1-amino-5-(4-methylphenyl)sulfanylanthracene-9,10-dione?
1-amino-5-(4-methylphenyl)sulfanylanthracene-9,10-dione has a molecular weight of 345.42 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-5-(4-methylphenyl)sulfanylanthracene-9,10-dione is sourced from PubChem (CID 22759171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).