6-bromodibenzothiophen-2-amine

C12H8BrNS — CID 68756851

IUPAC6-bromodibenzothiophen-2-amine
SMILESNc1ccc2sc3c(Br)cccc3c2c1
InChIInChI=1S/C12H8BrNS/c13-10-3-1-2-8-9-6-7(14)4-5-11(9)15-12(8)10/h1-6H,14H2
InChIKeyPSJOERVJNCRMEE-UHFFFAOYSA-N
MW278.17 g/mol
LogP4.40
Rot. Bonds

About 6-bromodibenzothiophen-2-amine

6-bromodibenzothiophen-2-amine (PubChem CID 68756851) has the molecular formula C12H8BrNS and a molecular weight of 278.17 g/mol. Its IUPAC name is 6-bromodibenzothiophen-2-amine.

Molecular Properties

Compound Name6-bromodibenzothiophen-2-amine
PubChem CID68756851
Molecular FormulaC12H8BrNS
Molecular Weight278.17 g/mol
Exact Mass276.96
IUPAC Name6-bromodibenzothiophen-2-amine
SMILESNc1ccc2sc3c(Br)cccc3c2c1
InChIInChI=1S/C12H8BrNS/c13-10-3-1-2-8-9-6-7(14)4-5-11(9)15-12(8)10/h1-6H,14H2
InChIKeyPSJOERVJNCRMEE-UHFFFAOYSA-N
XLogP4.40
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromodibenzothiophen-2-amine?
The IUPAC name of 6-bromodibenzothiophen-2-amine (CID 68756851) is 6-bromodibenzothiophen-2-amine.
What is the SMILES notation for 6-bromodibenzothiophen-2-amine?
The canonical SMILES for 6-bromodibenzothiophen-2-amine is Nc1ccc2sc3c(Br)cccc3c2c1.
What is the InChIKey of 6-bromodibenzothiophen-2-amine?
The InChIKey is PSJOERVJNCRMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNS/c13-10-3-1-2-8-9-6-7(14)4-5-11(9)15-12(8)10/h1-6H,14H2.
What are the key properties of 6-bromodibenzothiophen-2-amine?
6-bromodibenzothiophen-2-amine has a molecular weight of 278.17 g/mol, XLogP of 4.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromodibenzothiophen-2-amine is sourced from PubChem (CID 68756851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).