4-[(4-fluorophenyl)sulfanylmethyl]aniline

C13H12FNS — CID 4293259

IUPAC4-[(4-fluorophenyl)sulfanylmethyl]aniline
SMILESNc1ccc(CSc2ccc(F)cc2)cc1
InChIInChI=1S/C13H12FNS/c14-11-3-7-13(8-4-11)16-9-10-1-5-12(15)6-2-10/h1-8H,9,15H2
InChIKeyOOXNIELRPIXZES-UHFFFAOYSA-N
MW233.31 g/mol
LogP3.70
Rot. Bonds3

About 4-[(4-fluorophenyl)sulfanylmethyl]aniline

4-[(4-fluorophenyl)sulfanylmethyl]aniline (PubChem CID 4293259) has the molecular formula C13H12FNS and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name4-[(4-fluorophenyl)sulfanylmethyl]aniline
PubChem CID4293259
Molecular FormulaC13H12FNS
Molecular Weight233.31 g/mol
Exact Mass233.07
IUPAC Name4-[(4-fluorophenyl)sulfanylmethyl]aniline
SMILESNc1ccc(CSc2ccc(F)cc2)cc1
InChIInChI=1S/C13H12FNS/c14-11-3-7-13(8-4-11)16-9-10-1-5-12(15)6-2-10/h1-8H,9,15H2
InChIKeyOOXNIELRPIXZES-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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)sulfanylmethyl]aniline?
The IUPAC name of 4-[(4-fluorophenyl)sulfanylmethyl]aniline (CID 4293259) is 4-[(4-fluorophenyl)sulfanylmethyl]aniline.
What is the SMILES notation for 4-[(4-fluorophenyl)sulfanylmethyl]aniline?
The canonical SMILES for 4-[(4-fluorophenyl)sulfanylmethyl]aniline is Nc1ccc(CSc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)sulfanylmethyl]aniline?
The InChIKey is OOXNIELRPIXZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNS/c14-11-3-7-13(8-4-11)16-9-10-1-5-12(15)6-2-10/h1-8H,9,15H2.
What are the key properties of 4-[(4-fluorophenyl)sulfanylmethyl]aniline?
4-[(4-fluorophenyl)sulfanylmethyl]aniline 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-[(4-fluorophenyl)sulfanylmethyl]aniline is sourced from PubChem (CID 4293259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).