2-[(4-bromophenyl)methylsulfanyl]pyridine;hydrochloride

C12H11BrClNS — CID 13058731

IUPAC2-[(4-bromophenyl)methylsulfanyl]pyridine;hydrochloride
SMILESBrc1ccc(CSc2ccccn2)cc1.Cl
InChIInChI=1S/C12H10BrNS.ClH/c13-11-6-4-10(5-7-11)9-15-12-3-1-2-8-14-12;/h1-8H,9H2;1H
InChIKeyMDLNWBMVFKDAIS-UHFFFAOYSA-N
MW316.65 g/mol
LogP4.56
Rot. Bonds3

About 2-[(4-bromophenyl)methylsulfanyl]pyridine;hydrochloride

2-[(4-bromophenyl)methylsulfanyl]pyridine;hydrochloride (PubChem CID 13058731) has the molecular formula C12H11BrClNS and a molecular weight of 316.65 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]pyridine;hydrochloride.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]pyridine;hydrochloride
PubChem CID13058731
Molecular FormulaC12H11BrClNS
Molecular Weight316.65 g/mol
Exact Mass314.95
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]pyridine;hydrochloride
SMILESBrc1ccc(CSc2ccccn2)cc1.Cl
InChIInChI=1S/C12H10BrNS.ClH/c13-11-6-4-10(5-7-11)9-15-12-3-1-2-8-14-12;/h1-8H,9H2;1H
InChIKeyMDLNWBMVFKDAIS-UHFFFAOYSA-N
XLogP4.56
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.65
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(4-bromophenyl)methylsulfanyl]pyridine;hydrochloride 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 2-[(4-bromophenyl)methylsulfanyl]pyridine;hydrochloride?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]pyridine;hydrochloride (CID 13058731) is 2-[(4-bromophenyl)methylsulfanyl]pyridine;hydrochloride.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]pyridine;hydrochloride?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]pyridine;hydrochloride is Brc1ccc(CSc2ccccn2)cc1.Cl.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]pyridine;hydrochloride?
The InChIKey is MDLNWBMVFKDAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNS.ClH/c13-11-6-4-10(5-7-11)9-15-12-3-1-2-8-14-12;/h1-8H,9H2;1H.
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]pyridine;hydrochloride?
2-[(4-bromophenyl)methylsulfanyl]pyridine;hydrochloride has a molecular weight of 316.65 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]pyridine;hydrochloride is sourced from PubChem (CID 13058731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).