2-benzylsulfanyl-4-fluoroaniline

C13H12FNS — CID 62377673

IUPAC2-benzylsulfanyl-4-fluoroaniline
SMILESNc1ccc(F)cc1SCc1ccccc1
InChIInChI=1S/C13H12FNS/c14-11-6-7-12(15)13(8-11)16-9-10-4-2-1-3-5-10/h1-8H,9,15H2
InChIKeyWFDISYRZRRBCEA-UHFFFAOYSA-N
MW233.31 g/mol
LogP3.70
Rot. Bonds3

About 2-benzylsulfanyl-4-fluoroaniline

2-benzylsulfanyl-4-fluoroaniline (PubChem CID 62377673) has the molecular formula C13H12FNS and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-fluoroaniline.

Molecular Properties

Compound Name2-benzylsulfanyl-4-fluoroaniline
PubChem CID62377673
Molecular FormulaC13H12FNS
Molecular Weight233.31 g/mol
Exact Mass233.07
IUPAC Name2-benzylsulfanyl-4-fluoroaniline
SMILESNc1ccc(F)cc1SCc1ccccc1
InChIInChI=1S/C13H12FNS/c14-11-6-7-12(15)13(8-11)16-9-10-4-2-1-3-5-10/h1-8H,9,15H2
InChIKeyWFDISYRZRRBCEA-UHFFFAOYSA-N
XLogP3.70
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-fluoroaniline?
The IUPAC name of 2-benzylsulfanyl-4-fluoroaniline (CID 62377673) is 2-benzylsulfanyl-4-fluoroaniline.
What is the SMILES notation for 2-benzylsulfanyl-4-fluoroaniline?
The canonical SMILES for 2-benzylsulfanyl-4-fluoroaniline is Nc1ccc(F)cc1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-4-fluoroaniline?
The InChIKey is WFDISYRZRRBCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNS/c14-11-6-7-12(15)13(8-11)16-9-10-4-2-1-3-5-10/h1-8H,9,15H2.
What are the key properties of 2-benzylsulfanyl-4-fluoroaniline?
2-benzylsulfanyl-4-fluoroaniline has a molecular weight of 233.31 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-fluoroaniline is sourced from PubChem (CID 62377673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).