2-benzylsulfanyl-6-chloro-3-methylpyridine

C13H12ClNS — CID 139389202

IUPAC2-benzylsulfanyl-6-chloro-3-methylpyridine
SMILESCc1ccc(Cl)nc1SCc1ccccc1
InChIInChI=1S/C13H12ClNS/c1-10-7-8-12(14)15-13(10)16-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyMMBDCSKWGWGFDK-UHFFFAOYSA-N
MW249.77 g/mol
LogP4.34
Rot. Bonds3

About 2-benzylsulfanyl-6-chloro-3-methylpyridine

2-benzylsulfanyl-6-chloro-3-methylpyridine (PubChem CID 139389202) has the molecular formula C13H12ClNS and a molecular weight of 249.77 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-chloro-3-methylpyridine.

Molecular Properties

Compound Name2-benzylsulfanyl-6-chloro-3-methylpyridine
PubChem CID139389202
Molecular FormulaC13H12ClNS
Molecular Weight249.77 g/mol
Exact Mass249.04
IUPAC Name2-benzylsulfanyl-6-chloro-3-methylpyridine
SMILESCc1ccc(Cl)nc1SCc1ccccc1
InChIInChI=1S/C13H12ClNS/c1-10-7-8-12(14)15-13(10)16-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyMMBDCSKWGWGFDK-UHFFFAOYSA-N
XLogP4.34
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.77
LogP ≤ 54.34
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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Related Compounds

2-benzylsulfanyl-6-chloro-3-nitropyridine
CID 43260471
4-benzylsulfanyl-6-chloro-2,5-dimethylpyrimidine
CID 63731221
1-benzylsulfanyl-3-chloroisoquinoline
CID 97182203
4-benzylsulfanyl-5-methylpyrimidin-2-amine
CID 80884331
3-benzylsulfanyl-6-chloro-2-fluoropyridine
CID 171096510
2-benzylsulfanyl-4-methylpyridine-3-carbonitrile
CID 5213146
1-benzylsulfanyl-2-chloro-3-methylbenzene
CID 138676807
4-benzylsulfanyl-2-chloro-5-fluoropyrimidine
CID 79075704
4-benzylsulfanyl-5-chloropyrimidin-2-amine
CID 80887728
2-benzylsulfanyl-4,6-dimethylpyrimidine
CID 716895
2-benzylsulfanyl-6-chloro-4-phenylpyridine-3,5-dicarbonitrile
CID 87084371
2-chloro-5-methyl-4-[(3-methylphenyl)methylsulfanyl]pyrimidine
CID 79072442

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-chloro-3-methylpyridine?
The IUPAC name of 2-benzylsulfanyl-6-chloro-3-methylpyridine (CID 139389202) is 2-benzylsulfanyl-6-chloro-3-methylpyridine.
What is the SMILES notation for 2-benzylsulfanyl-6-chloro-3-methylpyridine?
The canonical SMILES for 2-benzylsulfanyl-6-chloro-3-methylpyridine is Cc1ccc(Cl)nc1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-6-chloro-3-methylpyridine?
The InChIKey is MMBDCSKWGWGFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNS/c1-10-7-8-12(14)15-13(10)16-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3.
What are the key properties of 2-benzylsulfanyl-6-chloro-3-methylpyridine?
2-benzylsulfanyl-6-chloro-3-methylpyridine has a molecular weight of 249.77 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-chloro-3-methylpyridine is sourced from PubChem (CID 139389202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).