1-amino-7-chloro-6-phenylsulfanylanthracene-9,10-dione

C20H12ClNO2S — CID 20540574

IUPAC1-amino-7-chloro-6-phenylsulfanylanthracene-9,10-dione
SMILESNc1cccc2c1C(=O)c1cc(Cl)c(Sc3ccccc3)cc1C2=O
InChIInChI=1S/C20H12ClNO2S/c21-15-9-13-14(10-17(15)25-11-5-2-1-3-6-11)19(23)12-7-4-8-16(22)18(12)20(13)24/h1-10H,22H2
InChIKeyCOEGEXBIXMZJEY-UHFFFAOYSA-N
MW365.84 g/mol
LogP4.85
Rot. Bonds2

About 1-amino-7-chloro-6-phenylsulfanylanthracene-9,10-dione

1-amino-7-chloro-6-phenylsulfanylanthracene-9,10-dione (PubChem CID 20540574) has the molecular formula C20H12ClNO2S and a molecular weight of 365.84 g/mol. Its IUPAC name is 1-amino-7-chloro-6-phenylsulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-7-chloro-6-phenylsulfanylanthracene-9,10-dione
PubChem CID20540574
Molecular FormulaC20H12ClNO2S
Molecular Weight365.84 g/mol
Exact Mass365.03
IUPAC Name1-amino-7-chloro-6-phenylsulfanylanthracene-9,10-dione
SMILESNc1cccc2c1C(=O)c1cc(Cl)c(Sc3ccccc3)cc1C2=O
InChIInChI=1S/C20H12ClNO2S/c21-15-9-13-14(10-17(15)25-11-5-2-1-3-6-11)19(23)12-7-4-8-16(22)18(12)20(13)24/h1-10H,22H2
InChIKeyCOEGEXBIXMZJEY-UHFFFAOYSA-N
XLogP4.85
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 54.85
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-7-chloro-6-phenylsulfanylanthracene-9,10-dione?
The IUPAC name of 1-amino-7-chloro-6-phenylsulfanylanthracene-9,10-dione (CID 20540574) is 1-amino-7-chloro-6-phenylsulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-amino-7-chloro-6-phenylsulfanylanthracene-9,10-dione?
The canonical SMILES for 1-amino-7-chloro-6-phenylsulfanylanthracene-9,10-dione is Nc1cccc2c1C(=O)c1cc(Cl)c(Sc3ccccc3)cc1C2=O.
What is the InChIKey of 1-amino-7-chloro-6-phenylsulfanylanthracene-9,10-dione?
The InChIKey is COEGEXBIXMZJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClNO2S/c21-15-9-13-14(10-17(15)25-11-5-2-1-3-6-11)19(23)12-7-4-8-16(22)18(12)20(13)24/h1-10H,22H2.
What are the key properties of 1-amino-7-chloro-6-phenylsulfanylanthracene-9,10-dione?
1-amino-7-chloro-6-phenylsulfanylanthracene-9,10-dione has a molecular weight of 365.84 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-7-chloro-6-phenylsulfanylanthracene-9,10-dione is sourced from PubChem (CID 20540574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).