2-[(4-bromophenyl)sulfanylmethyl]-6-chloropyridine;hydrochloride

C12H10BrCl2NS — CID 45260716

IUPAC2-[(4-bromophenyl)sulfanylmethyl]-6-chloropyridine;hydrochloride
SMILESCl.Clc1cccc(CSc2ccc(Br)cc2)n1
InChIInChI=1S/C12H9BrClNS.ClH/c13-9-4-6-11(7-5-9)16-8-10-2-1-3-12(14)15-10;/h1-7H,8H2;1H
InChIKeyXSACKHLEGBUDBH-UHFFFAOYSA-N
MW351.10 g/mol
LogP5.21
Rot. Bonds3

About 2-[(4-bromophenyl)sulfanylmethyl]-6-chloropyridine;hydrochloride

2-[(4-bromophenyl)sulfanylmethyl]-6-chloropyridine;hydrochloride (PubChem CID 45260716) has the molecular formula C12H10BrCl2NS and a molecular weight of 351.10 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfanylmethyl]-6-chloropyridine;hydrochloride.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfanylmethyl]-6-chloropyridine;hydrochloride
PubChem CID45260716
Molecular FormulaC12H10BrCl2NS
Molecular Weight351.10 g/mol
Exact Mass348.91
IUPAC Name2-[(4-bromophenyl)sulfanylmethyl]-6-chloropyridine;hydrochloride
SMILESCl.Clc1cccc(CSc2ccc(Br)cc2)n1
InChIInChI=1S/C12H9BrClNS.ClH/c13-9-4-6-11(7-5-9)16-8-10-2-1-3-12(14)15-10;/h1-7H,8H2;1H
InChIKeyXSACKHLEGBUDBH-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

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 2-[(4-bromophenyl)sulfanylmethyl]-6-chloropyridine;hydrochloride?
The IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-6-chloropyridine;hydrochloride (CID 45260716) is 2-[(4-bromophenyl)sulfanylmethyl]-6-chloropyridine;hydrochloride.
What is the SMILES notation for 2-[(4-bromophenyl)sulfanylmethyl]-6-chloropyridine;hydrochloride?
The canonical SMILES for 2-[(4-bromophenyl)sulfanylmethyl]-6-chloropyridine;hydrochloride is Cl.Clc1cccc(CSc2ccc(Br)cc2)n1.
What is the InChIKey of 2-[(4-bromophenyl)sulfanylmethyl]-6-chloropyridine;hydrochloride?
The InChIKey is XSACKHLEGBUDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNS.ClH/c13-9-4-6-11(7-5-9)16-8-10-2-1-3-12(14)15-10;/h1-7H,8H2;1H.
What are the key properties of 2-[(4-bromophenyl)sulfanylmethyl]-6-chloropyridine;hydrochloride?
2-[(4-bromophenyl)sulfanylmethyl]-6-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]-6-chloropyridine;hydrochloride is sourced from PubChem (CID 45260716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).