2-[(4-bromophenyl)sulfanylmethyl]-4-chloropyridine;hydrochloride

C12H10BrCl2NS — CID 13058756

IUPAC2-[(4-bromophenyl)sulfanylmethyl]-4-chloropyridine;hydrochloride
SMILESCl.Clc1ccnc(CSc2ccc(Br)cc2)c1
InChIInChI=1S/C12H9BrClNS.ClH/c13-9-1-3-12(4-2-9)16-8-11-7-10(14)5-6-15-11;/h1-7H,8H2;1H
InChIKeySKQVUBRQZBYHDH-UHFFFAOYSA-N
MW351.10 g/mol
LogP5.21
Rot. Bonds3

About 2-[(4-bromophenyl)sulfanylmethyl]-4-chloropyridine;hydrochloride

2-[(4-bromophenyl)sulfanylmethyl]-4-chloropyridine;hydrochloride (PubChem CID 13058756) has the molecular formula C12H10BrCl2NS and a molecular weight of 351.10 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfanylmethyl]-4-chloropyridine;hydrochloride.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfanylmethyl]-4-chloropyridine;hydrochloride
PubChem CID13058756
Molecular FormulaC12H10BrCl2NS
Molecular Weight351.10 g/mol
Exact Mass348.91
IUPAC Name2-[(4-bromophenyl)sulfanylmethyl]-4-chloropyridine;hydrochloride
SMILESCl.Clc1ccnc(CSc2ccc(Br)cc2)c1
InChIInChI=1S/C12H9BrClNS.ClH/c13-9-1-3-12(4-2-9)16-8-11-7-10(14)5-6-15-11;/h1-7H,8H2;1H
InChIKeySKQVUBRQZBYHDH-UHFFFAOYSA-N
XLogP5.21
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.10
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(4-bromophenyl)sulfanylmethyl]-4-chloropyridine;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)sulfanylmethyl]-4-chloropyridine;hydrochloride?
The IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-4-chloropyridine;hydrochloride (CID 13058756) is 2-[(4-bromophenyl)sulfanylmethyl]-4-chloropyridine;hydrochloride.
What is the SMILES notation for 2-[(4-bromophenyl)sulfanylmethyl]-4-chloropyridine;hydrochloride?
The canonical SMILES for 2-[(4-bromophenyl)sulfanylmethyl]-4-chloropyridine;hydrochloride is Cl.Clc1ccnc(CSc2ccc(Br)cc2)c1.
What is the InChIKey of 2-[(4-bromophenyl)sulfanylmethyl]-4-chloropyridine;hydrochloride?
The InChIKey is SKQVUBRQZBYHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNS.ClH/c13-9-1-3-12(4-2-9)16-8-11-7-10(14)5-6-15-11;/h1-7H,8H2;1H.
What are the key properties of 2-[(4-bromophenyl)sulfanylmethyl]-4-chloropyridine;hydrochloride?
2-[(4-bromophenyl)sulfanylmethyl]-4-chloropyridine;hydrochloride has a molecular weight of 351.10 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfanylmethyl]-4-chloropyridine;hydrochloride is sourced from PubChem (CID 13058756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).