2-benzylsulfanyl-5-chloro-3-fluoropyridine

C12H9ClFNS — CID 79733830

IUPAC2-benzylsulfanyl-5-chloro-3-fluoropyridine
SMILESFc1cc(Cl)cnc1SCc1ccccc1
InChIInChI=1S/C12H9ClFNS/c13-10-6-11(14)12(15-7-10)16-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyUDTSDTZEYGXUKI-UHFFFAOYSA-N
MW253.73 g/mol
LogP4.17
Rot. Bonds3

About 2-benzylsulfanyl-5-chloro-3-fluoropyridine

2-benzylsulfanyl-5-chloro-3-fluoropyridine (PubChem CID 79733830) has the molecular formula C12H9ClFNS and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-chloro-3-fluoropyridine.

Molecular Properties

Compound Name2-benzylsulfanyl-5-chloro-3-fluoropyridine
PubChem CID79733830
Molecular FormulaC12H9ClFNS
Molecular Weight253.73 g/mol
Exact Mass253.01
IUPAC Name2-benzylsulfanyl-5-chloro-3-fluoropyridine
SMILESFc1cc(Cl)cnc1SCc1ccccc1
InChIInChI=1S/C12H9ClFNS/c13-10-6-11(14)12(15-7-10)16-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyUDTSDTZEYGXUKI-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

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-chloro-3-fluoropyridine?
The IUPAC name of 2-benzylsulfanyl-5-chloro-3-fluoropyridine (CID 79733830) is 2-benzylsulfanyl-5-chloro-3-fluoropyridine.
What is the SMILES notation for 2-benzylsulfanyl-5-chloro-3-fluoropyridine?
The canonical SMILES for 2-benzylsulfanyl-5-chloro-3-fluoropyridine is Fc1cc(Cl)cnc1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-5-chloro-3-fluoropyridine?
The InChIKey is UDTSDTZEYGXUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNS/c13-10-6-11(14)12(15-7-10)16-8-9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 2-benzylsulfanyl-5-chloro-3-fluoropyridine?
2-benzylsulfanyl-5-chloro-3-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 2-benzylsulfanyl-5-chloro-3-fluoropyridine is sourced from PubChem (CID 79733830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).