1-amino-5-(2,5-dichlorophenyl)sulfanylanthracene-9,10-dione

C20H11Cl2NO2S — CID 22759183

IUPAC1-amino-5-(2,5-dichlorophenyl)sulfanylanthracene-9,10-dione
SMILESNc1cccc2c1C(=O)c1cccc(Sc3cc(Cl)ccc3Cl)c1C2=O
InChIInChI=1S/C20H11Cl2NO2S/c21-10-7-8-13(22)16(9-10)26-15-6-2-4-12-18(15)20(25)11-3-1-5-14(23)17(11)19(12)24/h1-9H,23H2
InChIKeyNOIIZEGQDJJDIZ-UHFFFAOYSA-N
MW400.29 g/mol
LogP5.50
Rot. Bonds2

About 1-amino-5-(2,5-dichlorophenyl)sulfanylanthracene-9,10-dione

1-amino-5-(2,5-dichlorophenyl)sulfanylanthracene-9,10-dione (PubChem CID 22759183) has the molecular formula C20H11Cl2NO2S and a molecular weight of 400.29 g/mol. Its IUPAC name is 1-amino-5-(2,5-dichlorophenyl)sulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-5-(2,5-dichlorophenyl)sulfanylanthracene-9,10-dione
PubChem CID22759183
Molecular FormulaC20H11Cl2NO2S
Molecular Weight400.29 g/mol
Exact Mass398.99
IUPAC Name1-amino-5-(2,5-dichlorophenyl)sulfanylanthracene-9,10-dione
SMILESNc1cccc2c1C(=O)c1cccc(Sc3cc(Cl)ccc3Cl)c1C2=O
InChIInChI=1S/C20H11Cl2NO2S/c21-10-7-8-13(22)16(9-10)26-15-6-2-4-12-18(15)20(25)11-3-1-5-14(23)17(11)19(12)24/h1-9H,23H2
InChIKeyNOIIZEGQDJJDIZ-UHFFFAOYSA-N
XLogP5.50
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.29
LogP ≤ 55.50
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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Related Compounds

1-Amino-4-(phenylthio)anthraquinone
CID 83523
5-Amino-1,4-bis(phenylsulfanyl)anthracene-9,10-dione
CID 20194304
1-Amino-6-phenylsulfanylanthracene-9,10-dione
CID 20540571
1-Amino-7-chloro-6-phenylsulfanylanthracene-9,10-dione
CID 20540574
1-Amino-7-phenylsulfanylanthracene-9,10-dione
CID 20540576
1-Amino-7-(2-chlorophenyl)sulfanylanthracene-9,10-dione
CID 20540578
N-[4-(2,5-dichlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide
CID 20781482
N-[4-(2-chlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide
CID 20781483
1-Amino-6-chloro-7-phenylsulfanylanthracene-9,10-dione
CID 21520012
1-Amino-5-(phenylsulfanyl)anthracene-9,10-dione
CID 21520014
1-Amino-5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)anthracene-9,10-dione
CID 22759164
1-Amino-5-(4-methylphenyl)sulfanylanthracene-9,10-dione
CID 22759171

Frequently Asked Questions

What is the IUPAC name of 1-amino-5-(2,5-dichlorophenyl)sulfanylanthracene-9,10-dione?
The IUPAC name of 1-amino-5-(2,5-dichlorophenyl)sulfanylanthracene-9,10-dione (CID 22759183) is 1-amino-5-(2,5-dichlorophenyl)sulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-amino-5-(2,5-dichlorophenyl)sulfanylanthracene-9,10-dione?
The canonical SMILES for 1-amino-5-(2,5-dichlorophenyl)sulfanylanthracene-9,10-dione is Nc1cccc2c1C(=O)c1cccc(Sc3cc(Cl)ccc3Cl)c1C2=O.
What is the InChIKey of 1-amino-5-(2,5-dichlorophenyl)sulfanylanthracene-9,10-dione?
The InChIKey is NOIIZEGQDJJDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2NO2S/c21-10-7-8-13(22)16(9-10)26-15-6-2-4-12-18(15)20(25)11-3-1-5-14(23)17(11)19(12)24/h1-9H,23H2.
What are the key properties of 1-amino-5-(2,5-dichlorophenyl)sulfanylanthracene-9,10-dione?
1-amino-5-(2,5-dichlorophenyl)sulfanylanthracene-9,10-dione has a molecular weight of 400.29 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-5-(2,5-dichlorophenyl)sulfanylanthracene-9,10-dione is sourced from PubChem (CID 22759183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).