1-(4-fluorophenyl)-N-methylsulfanylethanamine

C9H12FNS — CID 155699559

IUPAC1-(4-fluorophenyl)-N-methylsulfanylethanamine
SMILESCSNC(C)c1ccc(F)cc1
InChIInChI=1S/C9H12FNS/c1-7(11-12-2)8-3-5-9(10)6-4-8/h3-7,11H,1-2H3
InChIKeyMBIXFFXNTSTNHC-UHFFFAOYSA-N
MW185.27 g/mol
LogP2.75
Rot. Bonds3

About 1-(4-fluorophenyl)-N-methylsulfanylethanamine

1-(4-fluorophenyl)-N-methylsulfanylethanamine (PubChem CID 155699559) has the molecular formula C9H12FNS and a molecular weight of 185.27 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-methylsulfanylethanamine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-methylsulfanylethanamine
PubChem CID155699559
Molecular FormulaC9H12FNS
Molecular Weight185.27 g/mol
Exact Mass185.07
IUPAC Name1-(4-fluorophenyl)-N-methylsulfanylethanamine
SMILESCSNC(C)c1ccc(F)cc1
InChIInChI=1S/C9H12FNS/c1-7(11-12-2)8-3-5-9(10)6-4-8/h3-7,11H,1-2H3
InChIKeyMBIXFFXNTSTNHC-UHFFFAOYSA-N
XLogP2.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-fluorophenyl)-N-methylsulfanylethanamine 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 1-(4-fluorophenyl)-N-methylsulfanylethanamine?
The IUPAC name of 1-(4-fluorophenyl)-N-methylsulfanylethanamine (CID 155699559) is 1-(4-fluorophenyl)-N-methylsulfanylethanamine.
What is the SMILES notation for 1-(4-fluorophenyl)-N-methylsulfanylethanamine?
The canonical SMILES for 1-(4-fluorophenyl)-N-methylsulfanylethanamine is CSNC(C)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-methylsulfanylethanamine?
The InChIKey is MBIXFFXNTSTNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNS/c1-7(11-12-2)8-3-5-9(10)6-4-8/h3-7,11H,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-N-methylsulfanylethanamine?
1-(4-fluorophenyl)-N-methylsulfanylethanamine has a molecular weight of 185.27 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-methylsulfanylethanamine is sourced from PubChem (CID 155699559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).