1-(2-fluorophenyl)-N-(3-hydroxysulfanylpropyl)propan-1-amine

C₁₂H₁₈FNOS — CID 143236247

About 1-(2-fluorophenyl)-N-(3-hydroxysulfanylpropyl)propan-1-amine

1-(2-fluorophenyl)-N-(3-hydroxysulfanylpropyl)propan-1-amine (PubChem CID 143236247) has the molecular formula C₁₂H₁₈FNOS and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-(3-hydroxysulfanylpropyl)propan-1-amine.

Molecular Properties

• Compound Name: 1-(2-fluorophenyl)-N-(3-hydroxysulfanylpropyl)propan-1-amine
• PubChem CID: 143236247
• Molecular Formula: C₁₂H₁₈FNOS
• Molecular Weight: 243.35 g/mol
• Exact Mass: 243.11
• IUPAC Name: 1-(2-fluorophenyl)-N-(3-hydroxysulfanylpropyl)propan-1-amine
• SMILES: CCC(NCCCSO)c1ccccc1F
• InChI: InChI=1S/C12H18FNOS/c1-2-12(14-8-5-9-16-15)10-6-3-4-7-11(10)13/h3-4,6-7,12,14-15H,2,5,8-9H2,1H3
• InChIKey: GZJWKCRKGKVPAU-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 32.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	243.35
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N-(3-hydroxysulfanylpropyl)propan-1-amine?

The IUPAC name of 1-(2-fluorophenyl)-N-(3-hydroxysulfanylpropyl)propan-1-amine (CID 143236247) is 1-(2-fluorophenyl)-N-(3-hydroxysulfanylpropyl)propan-1-amine.

What is the SMILES notation for 1-(2-fluorophenyl)-N-(3-hydroxysulfanylpropyl)propan-1-amine?

The canonical SMILES for 1-(2-fluorophenyl)-N-(3-hydroxysulfanylpropyl)propan-1-amine is CCC(NCCCSO)c1ccccc1F.

What is the InChIKey of 1-(2-fluorophenyl)-N-(3-hydroxysulfanylpropyl)propan-1-amine?

The InChIKey is GZJWKCRKGKVPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNOS/c1-2-12(14-8-5-9-16-15)10-6-3-4-7-11(10)13/h3-4,6-7,12,14-15H,2,5,8-9H2,1H3.

What are the key properties of 1-(2-fluorophenyl)-N-(3-hydroxysulfanylpropyl)propan-1-amine?

1-(2-fluorophenyl)-N-(3-hydroxysulfanylpropyl)propan-1-amine has a molecular weight of 243.35 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluorophenyl)-N-(3-hydroxysulfanylpropyl)propan-1-amine is sourced from PubChem (CID 143236247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143236247 — identifiers, structure, computed properties (public domain)

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