4-aminothioxanthen-9-one

C13H9NOS — CID 14929523

IUPAC4-aminothioxanthen-9-one
SMILESNc1cccc2c(=O)c3ccccc3sc12
InChIInChI=1S/C13H9NOS/c14-10-6-3-5-9-12(15)8-4-1-2-7-11(8)16-13(9)10/h1-7H,14H2
InChIKeyYRPLOBZEPFNVDC-UHFFFAOYSA-N
MW227.29 g/mol
LogP3.00
Rot. Bonds

About 4-aminothioxanthen-9-one

4-aminothioxanthen-9-one (PubChem CID 14929523) has the molecular formula C13H9NOS and a molecular weight of 227.29 g/mol. Its IUPAC name is 4-aminothioxanthen-9-one.

Molecular Properties

Compound Name4-aminothioxanthen-9-one
PubChem CID14929523
Molecular FormulaC13H9NOS
Molecular Weight227.29 g/mol
Exact Mass227.04
IUPAC Name4-aminothioxanthen-9-one
SMILESNc1cccc2c(=O)c3ccccc3sc12
InChIInChI=1S/C13H9NOS/c14-10-6-3-5-9-12(15)8-4-1-2-7-11(8)16-13(9)10/h1-7H,14H2
InChIKeyYRPLOBZEPFNVDC-UHFFFAOYSA-N
XLogP3.00
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-aminothioxanthen-9-one?
The IUPAC name of 4-aminothioxanthen-9-one (CID 14929523) is 4-aminothioxanthen-9-one.
What is the SMILES notation for 4-aminothioxanthen-9-one?
The canonical SMILES for 4-aminothioxanthen-9-one is Nc1cccc2c(=O)c3ccccc3sc12.
What is the InChIKey of 4-aminothioxanthen-9-one?
The InChIKey is YRPLOBZEPFNVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NOS/c14-10-6-3-5-9-12(15)8-4-1-2-7-11(8)16-13(9)10/h1-7H,14H2.
What are the key properties of 4-aminothioxanthen-9-one?
4-aminothioxanthen-9-one has a molecular weight of 227.29 g/mol, XLogP of 3.00, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminothioxanthen-9-one is sourced from PubChem (CID 14929523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).