1-chlorothioxanthen-9-one

C13H7ClOS — CID 618849

IUPAC1-chlorothioxanthen-9-one
SMILESO=c1c2ccccc2sc2cccc(Cl)c12
InChIInChI=1S/C13H7ClOS/c14-9-5-3-7-11-12(9)13(15)8-4-1-2-6-10(8)16-11/h1-7H
InChIKeyYNSNJGRCQCDRDM-UHFFFAOYSA-N
MW246.72 g/mol
LogP4.07
Rot. Bonds

About 1-chlorothioxanthen-9-one

1-chlorothioxanthen-9-one (PubChem CID 618849) has the molecular formula C13H7ClOS and a molecular weight of 246.72 g/mol. Its IUPAC name is 1-chlorothioxanthen-9-one.

Molecular Properties

Compound Name1-chlorothioxanthen-9-one
PubChem CID618849
Molecular FormulaC13H7ClOS
Molecular Weight246.72 g/mol
Exact Mass245.99
IUPAC Name1-chlorothioxanthen-9-one
SMILESO=c1c2ccccc2sc2cccc(Cl)c12
InChIInChI=1S/C13H7ClOS/c14-9-5-3-7-11-12(9)13(15)8-4-1-2-6-10(8)16-11/h1-7H
InChIKeyYNSNJGRCQCDRDM-UHFFFAOYSA-N
XLogP4.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.72
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 1-chlorothioxanthen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chlorothioxanthen-9-one?
The IUPAC name of 1-chlorothioxanthen-9-one (CID 618849) is 1-chlorothioxanthen-9-one.
What is the SMILES notation for 1-chlorothioxanthen-9-one?
The canonical SMILES for 1-chlorothioxanthen-9-one is O=c1c2ccccc2sc2cccc(Cl)c12.
What is the InChIKey of 1-chlorothioxanthen-9-one?
The InChIKey is YNSNJGRCQCDRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClOS/c14-9-5-3-7-11-12(9)13(15)8-4-1-2-6-10(8)16-11/h1-7H.
What are the key properties of 1-chlorothioxanthen-9-one?
1-chlorothioxanthen-9-one has a molecular weight of 246.72 g/mol, XLogP of 4.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorothioxanthen-9-one is sourced from PubChem (CID 618849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).