8-amino-1,4-dihydroxy-5-phenyl-2-sulfanylanthracene-9,10-dione

C20H13NO4S — CID 70542075

IUPAC8-amino-1,4-dihydroxy-5-phenyl-2-sulfanylanthracene-9,10-dione
SMILESNc1ccc(-c2ccccc2)c2c1C(=O)c1c(O)c(S)cc(O)c1C2=O
InChIInChI=1S/C20H13NO4S/c21-11-7-6-10(9-4-2-1-3-5-9)14-15(11)20(25)17-16(19(14)24)12(22)8-13(26)18(17)23/h1-8,22-23,26H,21H2
InChIKeyZMLIWCYZAPCHEC-UHFFFAOYSA-N
MW363.39 g/mol
LogP3.41
Rot. Bonds1

About 8-amino-1,4-dihydroxy-5-phenyl-2-sulfanylanthracene-9,10-dione

8-amino-1,4-dihydroxy-5-phenyl-2-sulfanylanthracene-9,10-dione (PubChem CID 70542075) has the molecular formula C20H13NO4S and a molecular weight of 363.39 g/mol. Its IUPAC name is 8-amino-1,4-dihydroxy-5-phenyl-2-sulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name8-amino-1,4-dihydroxy-5-phenyl-2-sulfanylanthracene-9,10-dione
PubChem CID70542075
Molecular FormulaC20H13NO4S
Molecular Weight363.39 g/mol
Exact Mass363.06
IUPAC Name8-amino-1,4-dihydroxy-5-phenyl-2-sulfanylanthracene-9,10-dione
SMILESNc1ccc(-c2ccccc2)c2c1C(=O)c1c(O)c(S)cc(O)c1C2=O
InChIInChI=1S/C20H13NO4S/c21-11-7-6-10(9-4-2-1-3-5-9)14-15(11)20(25)17-16(19(14)24)12(22)8-13(26)18(17)23/h1-8,22-23,26H,21H2
InChIKeyZMLIWCYZAPCHEC-UHFFFAOYSA-N
XLogP3.41
TPSA100.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.41
H-Bond Donors ≤ 54
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-amino-1,4-dihydroxy-5-phenyl-2-sulfanylanthracene-9,10-dione?
The IUPAC name of 8-amino-1,4-dihydroxy-5-phenyl-2-sulfanylanthracene-9,10-dione (CID 70542075) is 8-amino-1,4-dihydroxy-5-phenyl-2-sulfanylanthracene-9,10-dione.
What is the SMILES notation for 8-amino-1,4-dihydroxy-5-phenyl-2-sulfanylanthracene-9,10-dione?
The canonical SMILES for 8-amino-1,4-dihydroxy-5-phenyl-2-sulfanylanthracene-9,10-dione is Nc1ccc(-c2ccccc2)c2c1C(=O)c1c(O)c(S)cc(O)c1C2=O.
What is the InChIKey of 8-amino-1,4-dihydroxy-5-phenyl-2-sulfanylanthracene-9,10-dione?
The InChIKey is ZMLIWCYZAPCHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO4S/c21-11-7-6-10(9-4-2-1-3-5-9)14-15(11)20(25)17-16(19(14)24)12(22)8-13(26)18(17)23/h1-8,22-23,26H,21H2.
What are the key properties of 8-amino-1,4-dihydroxy-5-phenyl-2-sulfanylanthracene-9,10-dione?
8-amino-1,4-dihydroxy-5-phenyl-2-sulfanylanthracene-9,10-dione has a molecular weight of 363.39 g/mol, XLogP of 3.41, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-1,4-dihydroxy-5-phenyl-2-sulfanylanthracene-9,10-dione is sourced from PubChem (CID 70542075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).