3-(aminomethyl)-6-(2-fluorophenyl)sulfanylhexan-3-ol

C13H20FNOS — CID 106811615

IUPAC3-(aminomethyl)-6-(2-fluorophenyl)sulfanylhexan-3-ol
SMILESCCC(O)(CN)CCCSc1ccccc1F
InChIInChI=1S/C13H20FNOS/c1-2-13(16,10-15)8-5-9-17-12-7-4-3-6-11(12)14/h3-4,6-7,16H,2,5,8-10,15H2,1H3
InChIKeyQKBKWKCWDABKAG-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.80
Rot. Bonds7

About 3-(aminomethyl)-6-(2-fluorophenyl)sulfanylhexan-3-ol

3-(aminomethyl)-6-(2-fluorophenyl)sulfanylhexan-3-ol (PubChem CID 106811615) has the molecular formula C13H20FNOS and a molecular weight of 257.37 g/mol. Its IUPAC name is 3-(aminomethyl)-6-(2-fluorophenyl)sulfanylhexan-3-ol.

Molecular Properties

Compound Name3-(aminomethyl)-6-(2-fluorophenyl)sulfanylhexan-3-ol
PubChem CID106811615
Molecular FormulaC13H20FNOS
Molecular Weight257.37 g/mol
Exact Mass257.12
IUPAC Name3-(aminomethyl)-6-(2-fluorophenyl)sulfanylhexan-3-ol
SMILESCCC(O)(CN)CCCSc1ccccc1F
InChIInChI=1S/C13H20FNOS/c1-2-13(16,10-15)8-5-9-17-12-7-4-3-6-11(12)14/h3-4,6-7,16H,2,5,8-10,15H2,1H3
InChIKeyQKBKWKCWDABKAG-UHFFFAOYSA-N
XLogP2.80
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(aminomethyl)-6-(2-fluorophenyl)sulfanylhexan-3-ol 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-(aminomethyl)-6-(2-fluorophenyl)sulfanylhexan-3-ol?
The IUPAC name of 3-(aminomethyl)-6-(2-fluorophenyl)sulfanylhexan-3-ol (CID 106811615) is 3-(aminomethyl)-6-(2-fluorophenyl)sulfanylhexan-3-ol.
What is the SMILES notation for 3-(aminomethyl)-6-(2-fluorophenyl)sulfanylhexan-3-ol?
The canonical SMILES for 3-(aminomethyl)-6-(2-fluorophenyl)sulfanylhexan-3-ol is CCC(O)(CN)CCCSc1ccccc1F.
What is the InChIKey of 3-(aminomethyl)-6-(2-fluorophenyl)sulfanylhexan-3-ol?
The InChIKey is QKBKWKCWDABKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNOS/c1-2-13(16,10-15)8-5-9-17-12-7-4-3-6-11(12)14/h3-4,6-7,16H,2,5,8-10,15H2,1H3.
What are the key properties of 3-(aminomethyl)-6-(2-fluorophenyl)sulfanylhexan-3-ol?
3-(aminomethyl)-6-(2-fluorophenyl)sulfanylhexan-3-ol has a molecular weight of 257.37 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-6-(2-fluorophenyl)sulfanylhexan-3-ol is sourced from PubChem (CID 106811615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).