3-benzylsulfanyl-6-chloro-2-fluoropyridine

C12H9ClFNS — CID 171096510

IUPAC3-benzylsulfanyl-6-chloro-2-fluoropyridine
SMILESFc1nc(Cl)ccc1SCc1ccccc1
InChIInChI=1S/C12H9ClFNS/c13-11-7-6-10(12(14)15-11)16-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyGRBUZBHVJRETMQ-UHFFFAOYSA-N
MW253.73 g/mol
LogP4.17
Rot. Bonds3

About 3-benzylsulfanyl-6-chloro-2-fluoropyridine

3-benzylsulfanyl-6-chloro-2-fluoropyridine (PubChem CID 171096510) has the molecular formula C12H9ClFNS and a molecular weight of 253.73 g/mol. Its IUPAC name is 3-benzylsulfanyl-6-chloro-2-fluoropyridine.

Molecular Properties

Compound Name3-benzylsulfanyl-6-chloro-2-fluoropyridine
PubChem CID171096510
Molecular FormulaC12H9ClFNS
Molecular Weight253.73 g/mol
Exact Mass253.01
IUPAC Name3-benzylsulfanyl-6-chloro-2-fluoropyridine
SMILESFc1nc(Cl)ccc1SCc1ccccc1
InChIInChI=1S/C12H9ClFNS/c13-11-7-6-10(12(14)15-11)16-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyGRBUZBHVJRETMQ-UHFFFAOYSA-N
XLogP4.17
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-benzylsulfanyl-6-chloro-2-fluoropyridine 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

5-benzylsulfanyl-2-chloro-4-fluoropyridine
CID 171096656
2-benzylsulfanyl-6-chloro-3-methylpyridine
CID 139389202
5-benzylsulfanyl-4-chloro-3-methylsulfanylpyridazine
CID 121000621
2-benzylsulfanyl-6-chloro-3-nitropyridine
CID 43260471
4-benzylsulfanyl-7-chloroisoquinoline
CID 170733571
4-benzylsulfanyl-2-chloro-5-fluoropyrimidine
CID 79075704
1-(3-benzylsulfanyl-6-chloro-2-fluorophenyl)ethanone
CID 171096419
1-benzylsulfanyl-2-(2-benzylsulfanylphenyl)benzene
CID 5199420
4-benzylsulfanyl-6-chloro-2,5-dimethylpyrimidine
CID 63731221
3,6-dichloro-2-[(2,4-difluorophenyl)sulfanylmethyl]pyridine
CID 55127363
1-benzylsulfanyl-2,3-dichloro-4-methoxybenzene
CID 13290193
1-benzylsulfanyl-3-chloroisoquinoline
CID 97182203

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-6-chloro-2-fluoropyridine?
The IUPAC name of 3-benzylsulfanyl-6-chloro-2-fluoropyridine (CID 171096510) is 3-benzylsulfanyl-6-chloro-2-fluoropyridine.
What is the SMILES notation for 3-benzylsulfanyl-6-chloro-2-fluoropyridine?
The canonical SMILES for 3-benzylsulfanyl-6-chloro-2-fluoropyridine is Fc1nc(Cl)ccc1SCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-6-chloro-2-fluoropyridine?
The InChIKey is GRBUZBHVJRETMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNS/c13-11-7-6-10(12(14)15-11)16-8-9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 3-benzylsulfanyl-6-chloro-2-fluoropyridine?
3-benzylsulfanyl-6-chloro-2-fluoropyridine has a molecular weight of 253.73 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-6-chloro-2-fluoropyridine is sourced from PubChem (CID 171096510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).