3-[(4-fluorophenyl)methylsulfanyl]propan-1-amine

C10H14FNS — CID 37134629

IUPAC3-[(4-fluorophenyl)methylsulfanyl]propan-1-amine
SMILESNCCCSCc1ccc(F)cc1
InChIInChI=1S/C10H14FNS/c11-10-4-2-9(3-5-10)8-13-7-1-6-12/h2-5H,1,6-8,12H2
InChIKeyNOKSFMXCGLVJMM-UHFFFAOYSA-N
MW199.29 g/mol
LogP2.41
Rot. Bonds5

About 3-[(4-fluorophenyl)methylsulfanyl]propan-1-amine

3-[(4-fluorophenyl)methylsulfanyl]propan-1-amine (PubChem CID 37134629) has the molecular formula C10H14FNS and a molecular weight of 199.29 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]propan-1-amine.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]propan-1-amine
PubChem CID37134629
Molecular FormulaC10H14FNS
Molecular Weight199.29 g/mol
Exact Mass199.08
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]propan-1-amine
SMILESNCCCSCc1ccc(F)cc1
InChIInChI=1S/C10H14FNS/c11-10-4-2-9(3-5-10)8-13-7-1-6-12/h2-5H,1,6-8,12H2
InChIKeyNOKSFMXCGLVJMM-UHFFFAOYSA-N
XLogP2.41
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.41
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 3-[(4-fluorophenyl)methylsulfanyl]propan-1-amine?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]propan-1-amine (CID 37134629) is 3-[(4-fluorophenyl)methylsulfanyl]propan-1-amine.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]propan-1-amine?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]propan-1-amine is NCCCSCc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]propan-1-amine?
The InChIKey is NOKSFMXCGLVJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNS/c11-10-4-2-9(3-5-10)8-13-7-1-6-12/h2-5H,1,6-8,12H2.
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]propan-1-amine?
3-[(4-fluorophenyl)methylsulfanyl]propan-1-amine has a molecular weight of 199.29 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]propan-1-amine is sourced from PubChem (CID 37134629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).