5-benzylsulfanyl-2-chloro-4-fluoropyridine

C12H9ClFNS — CID 171096656

IUPAC5-benzylsulfanyl-2-chloro-4-fluoropyridine
SMILESFc1cc(Cl)ncc1SCc1ccccc1
InChIInChI=1S/C12H9ClFNS/c13-12-6-10(14)11(7-15-12)16-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyXJDNFAUTGVBNQY-UHFFFAOYSA-N
MW253.73 g/mol
LogP4.17
Rot. Bonds3

About 5-benzylsulfanyl-2-chloro-4-fluoropyridine

5-benzylsulfanyl-2-chloro-4-fluoropyridine (PubChem CID 171096656) has the molecular formula C12H9ClFNS and a molecular weight of 253.73 g/mol. Its IUPAC name is 5-benzylsulfanyl-2-chloro-4-fluoropyridine.

Molecular Properties

Compound Name5-benzylsulfanyl-2-chloro-4-fluoropyridine
PubChem CID171096656
Molecular FormulaC12H9ClFNS
Molecular Weight253.73 g/mol
Exact Mass253.01
IUPAC Name5-benzylsulfanyl-2-chloro-4-fluoropyridine
SMILESFc1cc(Cl)ncc1SCc1ccccc1
InChIInChI=1S/C12H9ClFNS/c13-12-6-10(14)11(7-15-12)16-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyXJDNFAUTGVBNQY-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'}

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Related Compounds

3-benzylsulfanyl-6-chloro-2-fluoropyridine
CID 171096510
2-chloro-4-[(2-fluorophenyl)sulfanylmethyl]pyridine
CID 62046668
4-benzylsulfanyl-2-chloro-5-fluoropyrimidine
CID 79075704
1-benzylsulfanyl-2-fluoro-4-phenylmethoxybenzene
CID 167488738
2-chloro-4-[(2,4-difluorophenyl)sulfanylmethyl]pyridine
CID 62045799
4-benzylsulfanyl-7-chloroisoquinoline
CID 170733571
2-benzylsulfanyl-5-chloro-1H-imidazole
CID 141002774
4-benzylsulfanyl-3-fluorobenzoic acid
CID 55106473
2-chloro-4-[(2,5-difluorophenyl)sulfanylmethyl]pyridine
CID 62045800
5-benzylsulfanyl-4-chloro-3-methylsulfanylpyridazine
CID 121000621
methyl 5-benzylsulfanyl-2-chloro-4-fluorobenzoate
CID 129242253
4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-fluoroaniline
CID 116519558

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-2-chloro-4-fluoropyridine?
The IUPAC name of 5-benzylsulfanyl-2-chloro-4-fluoropyridine (CID 171096656) is 5-benzylsulfanyl-2-chloro-4-fluoropyridine.
What is the SMILES notation for 5-benzylsulfanyl-2-chloro-4-fluoropyridine?
The canonical SMILES for 5-benzylsulfanyl-2-chloro-4-fluoropyridine is Fc1cc(Cl)ncc1SCc1ccccc1.
What is the InChIKey of 5-benzylsulfanyl-2-chloro-4-fluoropyridine?
The InChIKey is XJDNFAUTGVBNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNS/c13-12-6-10(14)11(7-15-12)16-8-9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 5-benzylsulfanyl-2-chloro-4-fluoropyridine?
5-benzylsulfanyl-2-chloro-4-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 5-benzylsulfanyl-2-chloro-4-fluoropyridine is sourced from PubChem (CID 171096656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).