3-(2-chloro-6-fluorophenoxy)propanethioamide

C9H9ClFNOS — CID 83051817

IUPAC3-(2-chloro-6-fluorophenoxy)propanethioamide
SMILESNC(=S)CCOc1c(F)cccc1Cl
InChIInChI=1S/C9H9ClFNOS/c10-6-2-1-3-7(11)9(6)13-5-4-8(12)14/h1-3H,4-5H2,(H2,12,14)
InChIKeyOOYDZKQBGGRTPC-UHFFFAOYSA-N
MW233.69 g/mol
LogP2.53
Rot. Bonds4

About 3-(2-chloro-6-fluorophenoxy)propanethioamide

3-(2-chloro-6-fluorophenoxy)propanethioamide (PubChem CID 83051817) has the molecular formula C9H9ClFNOS and a molecular weight of 233.69 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenoxy)propanethioamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenoxy)propanethioamide
PubChem CID83051817
Molecular FormulaC9H9ClFNOS
Molecular Weight233.69 g/mol
Exact Mass233.01
IUPAC Name3-(2-chloro-6-fluorophenoxy)propanethioamide
SMILESNC(=S)CCOc1c(F)cccc1Cl
InChIInChI=1S/C9H9ClFNOS/c10-6-2-1-3-7(11)9(6)13-5-4-8(12)14/h1-3H,4-5H2,(H2,12,14)
InChIKeyOOYDZKQBGGRTPC-UHFFFAOYSA-N
XLogP2.53
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.69
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2-chloro-6-fluorophenoxy)propanethioamide 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-chloro-6-fluorophenoxy)butanethioamide
CID 83051397
4-(2-chloro-6-fluorophenoxy)butanoic acid
CID 83051076
2-(2-chloro-6-fluorophenoxy)ethanethiol
CID 83053804
3-(2-chloro-6-fluorophenoxy)-1-(4-fluorophenyl)propan-1-one
CID 83050986
6-(2-chloro-6-fluorophenoxy)hexan-2-one
CID 83051301
6-(2-chloro-6-fluorophenoxy)hexane-1-thiol
CID 83052361
5-(2-chloro-6-fluorophenoxy)pentanenitrile
CID 83050668
3-chloro-2-(2-fluoroethoxy)aniline
CID 107715740
1-chloro-3-fluoro-2-(methoxymethoxy)benzene
CID 131130632
5-(2-chloro-6-fluorophenoxy)pentane-1-sulfonyl chloride
CID 83053085
3-(2,6-difluorophenoxy)propan-1-ol
CID 112728266
2-(5-bromo-3-methylpentoxy)-1-chloro-3-fluorobenzene
CID 83050874

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenoxy)propanethioamide?
The IUPAC name of 3-(2-chloro-6-fluorophenoxy)propanethioamide (CID 83051817) is 3-(2-chloro-6-fluorophenoxy)propanethioamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenoxy)propanethioamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenoxy)propanethioamide is NC(=S)CCOc1c(F)cccc1Cl.
What is the InChIKey of 3-(2-chloro-6-fluorophenoxy)propanethioamide?
The InChIKey is OOYDZKQBGGRTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNOS/c10-6-2-1-3-7(11)9(6)13-5-4-8(12)14/h1-3H,4-5H2,(H2,12,14).
What are the key properties of 3-(2-chloro-6-fluorophenoxy)propanethioamide?
3-(2-chloro-6-fluorophenoxy)propanethioamide has a molecular weight of 233.69 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenoxy)propanethioamide is sourced from PubChem (CID 83051817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).