3-(2-fluorophenoxy)propane-1-thiol

C9H11FOS — CID 79001947

IUPAC3-(2-fluorophenoxy)propane-1-thiol
SMILESFc1ccccc1OCCCS
InChIInChI=1S/C9H11FOS/c10-8-4-1-2-5-9(8)11-6-3-7-12/h1-2,4-5,12H,3,6-7H2
InChIKeyGXWGSWPOCGBXNB-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.52
Rot. Bonds4

About 3-(2-fluorophenoxy)propane-1-thiol

3-(2-fluorophenoxy)propane-1-thiol (PubChem CID 79001947) has the molecular formula C9H11FOS and a molecular weight of 186.25 g/mol. Its IUPAC name is 3-(2-fluorophenoxy)propane-1-thiol.

Molecular Properties

Compound Name3-(2-fluorophenoxy)propane-1-thiol
PubChem CID79001947
Molecular FormulaC9H11FOS
Molecular Weight186.25 g/mol
Exact Mass186.05
IUPAC Name3-(2-fluorophenoxy)propane-1-thiol
SMILESFc1ccccc1OCCCS
InChIInChI=1S/C9H11FOS/c10-8-4-1-2-5-9(8)11-6-3-7-12/h1-2,4-5,12H,3,6-7H2
InChIKeyGXWGSWPOCGBXNB-UHFFFAOYSA-N
XLogP2.52
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-(2-fluorophenoxy)propane-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-fluorophenoxy)butan-1-ol
CID 43509993
1-fluoro-2-(2-iodoethoxy)benzene
CID 64787952
O-[2-(2-fluorophenoxy)ethyl]hydroxylamine
CID 11019312
1-fluoro-2-(4-phenylbutoxy)benzene
CID 91171700
1-fluoro-2-(3-methylsulfanylpropoxy)benzene
CID 115647517
8-[4-(2-fluorophenoxy)butoxy]quinoline
CID 4302402
2-(2-fluorophenoxy)ethylhydrazine
CID 82125131
4-(2-fluorophenoxy)butanethioamide
CID 24711611
5-(2-fluorophenoxy)-N-methylpentan-1-amine
CID 62453005
1-fluoro-2-[3-(2-methoxyethoxy)propoxy]benzene
CID 103413941
4-(2-fluorophenoxy)-N,N-dimethylbutan-1-amine;oxalic acid
CID 2935506
N-[3-(2-fluorophenoxy)propyl]butan-1-amine
CID 2251064

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenoxy)propane-1-thiol?
The IUPAC name of 3-(2-fluorophenoxy)propane-1-thiol (CID 79001947) is 3-(2-fluorophenoxy)propane-1-thiol.
What is the SMILES notation for 3-(2-fluorophenoxy)propane-1-thiol?
The canonical SMILES for 3-(2-fluorophenoxy)propane-1-thiol is Fc1ccccc1OCCCS.
What is the InChIKey of 3-(2-fluorophenoxy)propane-1-thiol?
The InChIKey is GXWGSWPOCGBXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FOS/c10-8-4-1-2-5-9(8)11-6-3-7-12/h1-2,4-5,12H,3,6-7H2.
What are the key properties of 3-(2-fluorophenoxy)propane-1-thiol?
3-(2-fluorophenoxy)propane-1-thiol has a molecular weight of 186.25 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenoxy)propane-1-thiol is sourced from PubChem (CID 79001947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).