2-[(4-fluorophenyl)methylsulfanyl]ethanamine

C9H12FNS — CID 2774451

IUPAC2-[(4-fluorophenyl)methylsulfanyl]ethanamine
SMILESNCCSCc1ccc(F)cc1
InChIInChI=1S/C9H12FNS/c10-9-3-1-8(2-4-9)7-12-6-5-11/h1-4H,5-7,11H2
InChIKeyZZZHOBZYZWMETL-UHFFFAOYSA-N
MW185.27 g/mol
LogP2.02
Rot. Bonds4

About 2-[(4-fluorophenyl)methylsulfanyl]ethanamine

2-[(4-fluorophenyl)methylsulfanyl]ethanamine (PubChem CID 2774451) has the molecular formula C9H12FNS and a molecular weight of 185.27 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]ethanamine
PubChem CID2774451
Molecular FormulaC9H12FNS
Molecular Weight185.27 g/mol
Exact Mass185.07
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]ethanamine
SMILESNCCSCc1ccc(F)cc1
InChIInChI=1S/C9H12FNS/c10-9-3-1-8(2-4-9)7-12-6-5-11/h1-4H,5-7,11H2
InChIKeyZZZHOBZYZWMETL-UHFFFAOYSA-N
XLogP2.02
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(4-fluorophenyl)methylsulfanyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]ethanamine?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]ethanamine (CID 2774451) is 2-[(4-fluorophenyl)methylsulfanyl]ethanamine.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]ethanamine?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]ethanamine is NCCSCc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]ethanamine?
The InChIKey is ZZZHOBZYZWMETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNS/c10-9-3-1-8(2-4-9)7-12-6-5-11/h1-4H,5-7,11H2.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]ethanamine?
2-[(4-fluorophenyl)methylsulfanyl]ethanamine has a molecular weight of 185.27 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]ethanamine is sourced from PubChem (CID 2774451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).