8-bromo-1-chloro-[1]benzothiolo[2,3-c]pyridine

C11H5BrClNS — CID 168745071

IUPAC8-bromo-1-chloro-[1]benzothiolo[2,3-c]pyridine
SMILESClc1nccc2c1sc1c(Br)cccc12
InChIInChI=1S/C11H5BrClNS/c12-8-3-1-2-6-7-4-5-14-11(13)10(7)15-9(6)8/h1-5H
InChIKeyHQPSBGGNTUGNOK-UHFFFAOYSA-N
MW298.59 g/mol
LogP4.87
Rot. Bonds

About 8-bromo-1-chloro-[1]benzothiolo[2,3-c]pyridine

8-bromo-1-chloro-[1]benzothiolo[2,3-c]pyridine (PubChem CID 168745071) has the molecular formula C11H5BrClNS and a molecular weight of 298.59 g/mol. Its IUPAC name is 8-bromo-1-chloro-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name8-bromo-1-chloro-[1]benzothiolo[2,3-c]pyridine
PubChem CID168745071
Molecular FormulaC11H5BrClNS
Molecular Weight298.59 g/mol
Exact Mass296.90
IUPAC Name8-bromo-1-chloro-[1]benzothiolo[2,3-c]pyridine
SMILESClc1nccc2c1sc1c(Br)cccc12
InChIInChI=1S/C11H5BrClNS/c12-8-3-1-2-6-7-4-5-14-11(13)10(7)15-9(6)8/h1-5H
InChIKeyHQPSBGGNTUGNOK-UHFFFAOYSA-N
XLogP4.87
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.59
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-chloro-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 8-bromo-1-chloro-[1]benzothiolo[2,3-c]pyridine (CID 168745071) is 8-bromo-1-chloro-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 8-bromo-1-chloro-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 8-bromo-1-chloro-[1]benzothiolo[2,3-c]pyridine is Clc1nccc2c1sc1c(Br)cccc12.
What is the InChIKey of 8-bromo-1-chloro-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is HQPSBGGNTUGNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrClNS/c12-8-3-1-2-6-7-4-5-14-11(13)10(7)15-9(6)8/h1-5H.
What are the key properties of 8-bromo-1-chloro-[1]benzothiolo[2,3-c]pyridine?
8-bromo-1-chloro-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 298.59 g/mol, XLogP of 4.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-chloro-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 168745071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).