3-(2-fluorophenyl)sulfanylpropan-1-amine

C9H12FNS — CID 24694588

IUPAC3-(2-fluorophenyl)sulfanylpropan-1-amine
SMILESNCCCSc1ccccc1F
InChIInChI=1S/C9H12FNS/c10-8-4-1-2-5-9(8)12-7-3-6-11/h1-2,4-5H,3,6-7,11H2
InChIKeyYRTRTQWLECLZTN-UHFFFAOYSA-N
MW185.27 g/mol
LogP2.27
Rot. Bonds4

About 3-(2-fluorophenyl)sulfanylpropan-1-amine

3-(2-fluorophenyl)sulfanylpropan-1-amine (PubChem CID 24694588) has the molecular formula C9H12FNS and a molecular weight of 185.27 g/mol. Its IUPAC name is 3-(2-fluorophenyl)sulfanylpropan-1-amine.

Molecular Properties

Compound Name3-(2-fluorophenyl)sulfanylpropan-1-amine
PubChem CID24694588
Molecular FormulaC9H12FNS
Molecular Weight185.27 g/mol
Exact Mass185.07
IUPAC Name3-(2-fluorophenyl)sulfanylpropan-1-amine
SMILESNCCCSc1ccccc1F
InChIInChI=1S/C9H12FNS/c10-8-4-1-2-5-9(8)12-7-3-6-11/h1-2,4-5H,3,6-7,11H2
InChIKeyYRTRTQWLECLZTN-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2-fluorophenyl)sulfanylpropan-1-amine 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 3-(2-fluorophenyl)sulfanylpropan-1-amine?
The IUPAC name of 3-(2-fluorophenyl)sulfanylpropan-1-amine (CID 24694588) is 3-(2-fluorophenyl)sulfanylpropan-1-amine.
What is the SMILES notation for 3-(2-fluorophenyl)sulfanylpropan-1-amine?
The canonical SMILES for 3-(2-fluorophenyl)sulfanylpropan-1-amine is NCCCSc1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)sulfanylpropan-1-amine?
The InChIKey is YRTRTQWLECLZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNS/c10-8-4-1-2-5-9(8)12-7-3-6-11/h1-2,4-5H,3,6-7,11H2.
What are the key properties of 3-(2-fluorophenyl)sulfanylpropan-1-amine?
3-(2-fluorophenyl)sulfanylpropan-1-amine has a molecular weight of 185.27 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)sulfanylpropan-1-amine is sourced from PubChem (CID 24694588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).