3-(4-amino-2-fluorophenyl)sulfanylpropan-1-ol

C9H12FNOS — CID 43303413

IUPAC3-(4-amino-2-fluorophenyl)sulfanylpropan-1-ol
SMILESNc1ccc(SCCCO)c(F)c1
InChIInChI=1S/C9H12FNOS/c10-8-6-7(11)2-3-9(8)13-5-1-4-12/h2-3,6,12H,1,4-5,11H2
InChIKeyFJFLWUDSCGLNPA-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.88
Rot. Bonds4

About 3-(4-amino-2-fluorophenyl)sulfanylpropan-1-ol

3-(4-amino-2-fluorophenyl)sulfanylpropan-1-ol (PubChem CID 43303413) has the molecular formula C9H12FNOS and a molecular weight of 201.27 g/mol. Its IUPAC name is 3-(4-amino-2-fluorophenyl)sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-(4-amino-2-fluorophenyl)sulfanylpropan-1-ol
PubChem CID43303413
Molecular FormulaC9H12FNOS
Molecular Weight201.27 g/mol
Exact Mass201.06
IUPAC Name3-(4-amino-2-fluorophenyl)sulfanylpropan-1-ol
SMILESNc1ccc(SCCCO)c(F)c1
InChIInChI=1S/C9H12FNOS/c10-8-6-7(11)2-3-9(8)13-5-1-4-12/h2-3,6,12H,1,4-5,11H2
InChIKeyFJFLWUDSCGLNPA-UHFFFAOYSA-N
XLogP1.88
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-fluorophenyl)sulfanylpropan-1-ol?
The IUPAC name of 3-(4-amino-2-fluorophenyl)sulfanylpropan-1-ol (CID 43303413) is 3-(4-amino-2-fluorophenyl)sulfanylpropan-1-ol.
What is the SMILES notation for 3-(4-amino-2-fluorophenyl)sulfanylpropan-1-ol?
The canonical SMILES for 3-(4-amino-2-fluorophenyl)sulfanylpropan-1-ol is Nc1ccc(SCCCO)c(F)c1.
What is the InChIKey of 3-(4-amino-2-fluorophenyl)sulfanylpropan-1-ol?
The InChIKey is FJFLWUDSCGLNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNOS/c10-8-6-7(11)2-3-9(8)13-5-1-4-12/h2-3,6,12H,1,4-5,11H2.
What are the key properties of 3-(4-amino-2-fluorophenyl)sulfanylpropan-1-ol?
3-(4-amino-2-fluorophenyl)sulfanylpropan-1-ol has a molecular weight of 201.27 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-fluorophenyl)sulfanylpropan-1-ol is sourced from PubChem (CID 43303413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).