2-amino-7-bromothioxanthen-9-one

C13H8BrNOS — CID 15474984

IUPAC2-amino-7-bromothioxanthen-9-one
SMILESNc1ccc2sc3ccc(Br)cc3c(=O)c2c1
InChIInChI=1S/C13H8BrNOS/c14-7-1-3-11-9(5-7)13(16)10-6-8(15)2-4-12(10)17-11/h1-6H,15H2
InChIKeySTCJNIXAHQUQPJ-UHFFFAOYSA-N
MW306.18 g/mol
LogP3.76
Rot. Bonds

About 2-amino-7-bromothioxanthen-9-one

2-amino-7-bromothioxanthen-9-one (PubChem CID 15474984) has the molecular formula C13H8BrNOS and a molecular weight of 306.18 g/mol. Its IUPAC name is 2-amino-7-bromothioxanthen-9-one.

Molecular Properties

Compound Name2-amino-7-bromothioxanthen-9-one
PubChem CID15474984
Molecular FormulaC13H8BrNOS
Molecular Weight306.18 g/mol
Exact Mass304.95
IUPAC Name2-amino-7-bromothioxanthen-9-one
SMILESNc1ccc2sc3ccc(Br)cc3c(=O)c2c1
InChIInChI=1S/C13H8BrNOS/c14-7-1-3-11-9(5-7)13(16)10-6-8(15)2-4-12(10)17-11/h1-6H,15H2
InChIKeySTCJNIXAHQUQPJ-UHFFFAOYSA-N
XLogP3.76
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 53.76
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 2-amino-7-bromothioxanthen-9-one?
The IUPAC name of 2-amino-7-bromothioxanthen-9-one (CID 15474984) is 2-amino-7-bromothioxanthen-9-one.
What is the SMILES notation for 2-amino-7-bromothioxanthen-9-one?
The canonical SMILES for 2-amino-7-bromothioxanthen-9-one is Nc1ccc2sc3ccc(Br)cc3c(=O)c2c1.
What is the InChIKey of 2-amino-7-bromothioxanthen-9-one?
The InChIKey is STCJNIXAHQUQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNOS/c14-7-1-3-11-9(5-7)13(16)10-6-8(15)2-4-12(10)17-11/h1-6H,15H2.
What are the key properties of 2-amino-7-bromothioxanthen-9-one?
2-amino-7-bromothioxanthen-9-one has a molecular weight of 306.18 g/mol, XLogP of 3.76, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-bromothioxanthen-9-one is sourced from PubChem (CID 15474984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).