2-(4-fluorophenyl)sulfanyl-N-methylethanamine

C9H12FNS — CID 60686925

IUPAC2-(4-fluorophenyl)sulfanyl-N-methylethanamine
SMILESCNCCSc1ccc(F)cc1
InChIInChI=1S/C9H12FNS/c1-11-6-7-12-9-4-2-8(10)3-5-9/h2-5,11H,6-7H2,1H3
InChIKeyWYEPZMNWJZVLJV-UHFFFAOYSA-N
MW185.27 g/mol
LogP2.14
Rot. Bonds4

About 2-(4-fluorophenyl)sulfanyl-N-methylethanamine

2-(4-fluorophenyl)sulfanyl-N-methylethanamine (PubChem CID 60686925) has the molecular formula C9H12FNS and a molecular weight of 185.27 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-N-methylethanamine.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-N-methylethanamine
PubChem CID60686925
Molecular FormulaC9H12FNS
Molecular Weight185.27 g/mol
Exact Mass185.07
IUPAC Name2-(4-fluorophenyl)sulfanyl-N-methylethanamine
SMILESCNCCSc1ccc(F)cc1
InChIInChI=1S/C9H12FNS/c1-11-6-7-12-9-4-2-8(10)3-5-9/h2-5,11H,6-7H2,1H3
InChIKeyWYEPZMNWJZVLJV-UHFFFAOYSA-N
XLogP2.14
TPSA12.03 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 ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-methylethanamine?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-methylethanamine (CID 60686925) is 2-(4-fluorophenyl)sulfanyl-N-methylethanamine.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-N-methylethanamine?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-N-methylethanamine is CNCCSc1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-N-methylethanamine?
The InChIKey is WYEPZMNWJZVLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNS/c1-11-6-7-12-9-4-2-8(10)3-5-9/h2-5,11H,6-7H2,1H3.
What are the key properties of 2-(4-fluorophenyl)sulfanyl-N-methylethanamine?
2-(4-fluorophenyl)sulfanyl-N-methylethanamine has a molecular weight of 185.27 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-N-methylethanamine is sourced from PubChem (CID 60686925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).