1-amino-5,8-dihydroxy-4-phenylsulfanylanthracene-9,10-dione

C20H13NO4S — CID 70542073

IUPAC1-amino-5,8-dihydroxy-4-phenylsulfanylanthracene-9,10-dione
SMILESNc1ccc(Sc2ccccc2)c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C20H13NO4S/c21-11-6-9-14(26-10-4-2-1-3-5-10)18-15(11)19(24)16-12(22)7-8-13(23)17(16)20(18)25/h1-9,22-23H,21H2
InChIKeyXYCYFWSMEYQGPA-UHFFFAOYSA-N
MW363.39 g/mol
LogP3.61
Rot. Bonds2

About 1-amino-5,8-dihydroxy-4-phenylsulfanylanthracene-9,10-dione

1-amino-5,8-dihydroxy-4-phenylsulfanylanthracene-9,10-dione (PubChem CID 70542073) has the molecular formula C20H13NO4S and a molecular weight of 363.39 g/mol. Its IUPAC name is 1-amino-5,8-dihydroxy-4-phenylsulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-5,8-dihydroxy-4-phenylsulfanylanthracene-9,10-dione
PubChem CID70542073
Molecular FormulaC20H13NO4S
Molecular Weight363.39 g/mol
Exact Mass363.06
IUPAC Name1-amino-5,8-dihydroxy-4-phenylsulfanylanthracene-9,10-dione
SMILESNc1ccc(Sc2ccccc2)c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C20H13NO4S/c21-11-6-9-14(26-10-4-2-1-3-5-10)18-15(11)19(24)16-12(22)7-8-13(23)17(16)20(18)25/h1-9,22-23H,21H2
InChIKeyXYCYFWSMEYQGPA-UHFFFAOYSA-N
XLogP3.61
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-5,8-dihydroxy-4-phenylsulfanylanthracene-9,10-dione?
The IUPAC name of 1-amino-5,8-dihydroxy-4-phenylsulfanylanthracene-9,10-dione (CID 70542073) is 1-amino-5,8-dihydroxy-4-phenylsulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-amino-5,8-dihydroxy-4-phenylsulfanylanthracene-9,10-dione?
The canonical SMILES for 1-amino-5,8-dihydroxy-4-phenylsulfanylanthracene-9,10-dione is Nc1ccc(Sc2ccccc2)c2c1C(=O)c1c(O)ccc(O)c1C2=O.
What is the InChIKey of 1-amino-5,8-dihydroxy-4-phenylsulfanylanthracene-9,10-dione?
The InChIKey is XYCYFWSMEYQGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO4S/c21-11-6-9-14(26-10-4-2-1-3-5-10)18-15(11)19(24)16-12(22)7-8-13(23)17(16)20(18)25/h1-9,22-23H,21H2.
What are the key properties of 1-amino-5,8-dihydroxy-4-phenylsulfanylanthracene-9,10-dione?
1-amino-5,8-dihydroxy-4-phenylsulfanylanthracene-9,10-dione has a molecular weight of 363.39 g/mol, XLogP of 3.61, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-5,8-dihydroxy-4-phenylsulfanylanthracene-9,10-dione is sourced from PubChem (CID 70542073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).