4-benzylsulfanyl-2-fluoroaniline

C13H12FNS — CID 18698512

IUPAC4-benzylsulfanyl-2-fluoroaniline
SMILESNc1ccc(SCc2ccccc2)cc1F
InChIInChI=1S/C13H12FNS/c14-12-8-11(6-7-13(12)15)16-9-10-4-2-1-3-5-10/h1-8H,9,15H2
InChIKeyPOFWXUZRZWSYHF-UHFFFAOYSA-N
MW233.31 g/mol
LogP3.70
Rot. Bonds3

About 4-benzylsulfanyl-2-fluoroaniline

4-benzylsulfanyl-2-fluoroaniline (PubChem CID 18698512) has the molecular formula C13H12FNS and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-benzylsulfanyl-2-fluoroaniline.

Molecular Properties

Compound Name4-benzylsulfanyl-2-fluoroaniline
PubChem CID18698512
Molecular FormulaC13H12FNS
Molecular Weight233.31 g/mol
Exact Mass233.07
IUPAC Name4-benzylsulfanyl-2-fluoroaniline
SMILESNc1ccc(SCc2ccccc2)cc1F
InChIInChI=1S/C13H12FNS/c14-12-8-11(6-7-13(12)15)16-9-10-4-2-1-3-5-10/h1-8H,9,15H2
InChIKeyPOFWXUZRZWSYHF-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 4-benzylsulfanyl-2-fluoroaniline?
The IUPAC name of 4-benzylsulfanyl-2-fluoroaniline (CID 18698512) is 4-benzylsulfanyl-2-fluoroaniline.
What is the SMILES notation for 4-benzylsulfanyl-2-fluoroaniline?
The canonical SMILES for 4-benzylsulfanyl-2-fluoroaniline is Nc1ccc(SCc2ccccc2)cc1F.
What is the InChIKey of 4-benzylsulfanyl-2-fluoroaniline?
The InChIKey is POFWXUZRZWSYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNS/c14-12-8-11(6-7-13(12)15)16-9-10-4-2-1-3-5-10/h1-8H,9,15H2.
What are the key properties of 4-benzylsulfanyl-2-fluoroaniline?
4-benzylsulfanyl-2-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 4-benzylsulfanyl-2-fluoroaniline is sourced from PubChem (CID 18698512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).