1-chloro-4-phenyl-2-sulfanylanthracene-9,10-dione

C20H11ClO2S — CID 22759190

IUPAC1-chloro-4-phenyl-2-sulfanylanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(Cl)c(S)cc(-c3ccccc3)c21
InChIInChI=1S/C20H11ClO2S/c21-18-15(24)10-14(11-6-2-1-3-7-11)16-17(18)20(23)13-9-5-4-8-12(13)19(16)22/h1-10,24H
InChIKeyBYDQOAXZBKMOKX-UHFFFAOYSA-N
MW350.83 g/mol
LogP5.07
Rot. Bonds1

About 1-chloro-4-phenyl-2-sulfanylanthracene-9,10-dione

1-chloro-4-phenyl-2-sulfanylanthracene-9,10-dione (PubChem CID 22759190) has the molecular formula C20H11ClO2S and a molecular weight of 350.83 g/mol. Its IUPAC name is 1-chloro-4-phenyl-2-sulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1-chloro-4-phenyl-2-sulfanylanthracene-9,10-dione
PubChem CID22759190
Molecular FormulaC20H11ClO2S
Molecular Weight350.83 g/mol
Exact Mass350.02
IUPAC Name1-chloro-4-phenyl-2-sulfanylanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(Cl)c(S)cc(-c3ccccc3)c21
InChIInChI=1S/C20H11ClO2S/c21-18-15(24)10-14(11-6-2-1-3-7-11)16-17(18)20(23)13-9-5-4-8-12(13)19(16)22/h1-10,24H
InChIKeyBYDQOAXZBKMOKX-UHFFFAOYSA-N
XLogP5.07
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.83
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-phenyl-2-sulfanylanthracene-9,10-dione?
The IUPAC name of 1-chloro-4-phenyl-2-sulfanylanthracene-9,10-dione (CID 22759190) is 1-chloro-4-phenyl-2-sulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-chloro-4-phenyl-2-sulfanylanthracene-9,10-dione?
The canonical SMILES for 1-chloro-4-phenyl-2-sulfanylanthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(Cl)c(S)cc(-c3ccccc3)c21.
What is the InChIKey of 1-chloro-4-phenyl-2-sulfanylanthracene-9,10-dione?
The InChIKey is BYDQOAXZBKMOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClO2S/c21-18-15(24)10-14(11-6-2-1-3-7-11)16-17(18)20(23)13-9-5-4-8-12(13)19(16)22/h1-10,24H.
What are the key properties of 1-chloro-4-phenyl-2-sulfanylanthracene-9,10-dione?
1-chloro-4-phenyl-2-sulfanylanthracene-9,10-dione has a molecular weight of 350.83 g/mol, XLogP of 5.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-phenyl-2-sulfanylanthracene-9,10-dione is sourced from PubChem (CID 22759190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).