2-benzylsulfanyl-5-bromopyridine;5-bromo-2-chloropyridine

C17H13Br2ClN2S — CID 160822537

IUPAC2-benzylsulfanyl-5-bromopyridine;5-bromo-2-chloropyridine
SMILESBrc1ccc(SCc2ccccc2)nc1.Clc1ccc(Br)cn1
InChIInChI=1S/C12H10BrNS.C5H3BrClN/c13-11-6-7-12(14-8-11)15-9-10-4-2-1-3-5-10;6-4-1-2-5(7)8-3-4/h1-8H,9H2;1-3H
InChIKeySFSTYPIJEINJCQ-UHFFFAOYSA-N
MW472.63 g/mol
LogP6.63
Rot. Bonds3

About 2-benzylsulfanyl-5-bromopyridine;5-bromo-2-chloropyridine

2-benzylsulfanyl-5-bromopyridine;5-bromo-2-chloropyridine (PubChem CID 160822537) has the molecular formula C17H13Br2ClN2S and a molecular weight of 472.63 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-bromopyridine;5-bromo-2-chloropyridine.

Molecular Properties

Compound Name2-benzylsulfanyl-5-bromopyridine;5-bromo-2-chloropyridine
PubChem CID160822537
Molecular FormulaC17H13Br2ClN2S
Molecular Weight472.63 g/mol
Exact Mass469.89
IUPAC Name2-benzylsulfanyl-5-bromopyridine;5-bromo-2-chloropyridine
SMILESBrc1ccc(SCc2ccccc2)nc1.Clc1ccc(Br)cn1
InChIInChI=1S/C12H10BrNS.C5H3BrClN/c13-11-6-7-12(14-8-11)15-9-10-4-2-1-3-5-10;6-4-1-2-5(7)8-3-4/h1-8H,9H2;1-3H
InChIKeySFSTYPIJEINJCQ-UHFFFAOYSA-N
XLogP6.63
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-benzylsulfanyl-5-bromopyridine;5-bromo-2-chloropyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzylsulfanyl-5-bromopyridine;5-bromopyridine-2-sulfonyl chloride
CID 162197475
2-(6-benzylsulfanyl-3-pyridinyl)ethanol
CID 102546728
3-[4-[(5-bromo-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 77025025
(1S)-1-(6-benzylsulfanyl-3-pyridinyl)propan-1-amine
CID 124502892
2-benzylsulfanyl-5-bromo-4-methylpyridine
CID 99717832
4-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-chloro-1,3-thiazole
CID 130552736
2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]pyridine
CID 29048275
5-bromo-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]pyridine
CID 47023498
2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-4-chloroaniline
CID 79582688
(6-benzylsulfanyl-3-pyridinyl)-phenylmethanone
CID 102546721
1-(6-benzylsulfanyl-3-pyridinyl)propan-2-amine
CID 80651207
N-[(6-benzylsulfanyl-3-pyridinyl)methyl]-2-methylpropan-2-amine
CID 80640209

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-bromopyridine;5-bromo-2-chloropyridine?
The IUPAC name of 2-benzylsulfanyl-5-bromopyridine;5-bromo-2-chloropyridine (CID 160822537) is 2-benzylsulfanyl-5-bromopyridine;5-bromo-2-chloropyridine.
What is the SMILES notation for 2-benzylsulfanyl-5-bromopyridine;5-bromo-2-chloropyridine?
The canonical SMILES for 2-benzylsulfanyl-5-bromopyridine;5-bromo-2-chloropyridine is Brc1ccc(SCc2ccccc2)nc1.Clc1ccc(Br)cn1.
What is the InChIKey of 2-benzylsulfanyl-5-bromopyridine;5-bromo-2-chloropyridine?
The InChIKey is SFSTYPIJEINJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNS.C5H3BrClN/c13-11-6-7-12(14-8-11)15-9-10-4-2-1-3-5-10;6-4-1-2-5(7)8-3-4/h1-8H,9H2;1-3H.
What are the key properties of 2-benzylsulfanyl-5-bromopyridine;5-bromo-2-chloropyridine?
2-benzylsulfanyl-5-bromopyridine;5-bromo-2-chloropyridine has a molecular weight of 472.63 g/mol, XLogP of 6.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-bromopyridine;5-bromo-2-chloropyridine is sourced from PubChem (CID 160822537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).