4-(2-chloro-6-fluorophenoxy)butanethioamide

C10H11ClFNOS — CID 83051397

IUPAC4-(2-chloro-6-fluorophenoxy)butanethioamide
SMILESNC(=S)CCCOc1c(F)cccc1Cl
InChIInChI=1S/C10H11ClFNOS/c11-7-3-1-4-8(12)10(7)14-6-2-5-9(13)15/h1,3-4H,2,5-6H2,(H2,13,15)
InChIKeyOCNHOACGSVHVIF-UHFFFAOYSA-N
MW247.72 g/mol
LogP2.92
Rot. Bonds5

About 4-(2-chloro-6-fluorophenoxy)butanethioamide

4-(2-chloro-6-fluorophenoxy)butanethioamide (PubChem CID 83051397) has the molecular formula C10H11ClFNOS and a molecular weight of 247.72 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorophenoxy)butanethioamide.

Molecular Properties

Compound Name4-(2-chloro-6-fluorophenoxy)butanethioamide
PubChem CID83051397
Molecular FormulaC10H11ClFNOS
Molecular Weight247.72 g/mol
Exact Mass247.02
IUPAC Name4-(2-chloro-6-fluorophenoxy)butanethioamide
SMILESNC(=S)CCCOc1c(F)cccc1Cl
InChIInChI=1S/C10H11ClFNOS/c11-7-3-1-4-8(12)10(7)14-6-2-5-9(13)15/h1,3-4H,2,5-6H2,(H2,13,15)
InChIKeyOCNHOACGSVHVIF-UHFFFAOYSA-N
XLogP2.92
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-6-fluorophenoxy)propanethioamide
CID 83051817
4-(2-chloro-6-fluorophenoxy)butanoic acid
CID 83051076
6-(2-chloro-6-fluorophenoxy)hexan-2-one
CID 83051301
4-(2-fluorophenoxy)butanethioamide
CID 24711611
2-(2-chloro-6-fluorophenoxy)ethanethiol
CID 83053804
6-(2-chloro-6-fluorophenoxy)hexane-1-thiol
CID 83052361
5-(2-chloro-6-fluorophenoxy)pentanenitrile
CID 83050668
4-(2,6-dimethoxyphenoxy)butanethioamide
CID 24696993
3-(2-chloro-6-fluorophenoxy)-1-(4-fluorophenyl)propan-1-one
CID 83050986
5-(2-chloro-6-fluorophenoxy)pentane-1-sulfonyl chloride
CID 83053085
5-(2,4,6-trichlorophenoxy)pentanethioamide
CID 54966446
1-chloro-3-fluoro-2-(methoxymethoxy)benzene
CID 131130632

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorophenoxy)butanethioamide?
The IUPAC name of 4-(2-chloro-6-fluorophenoxy)butanethioamide (CID 83051397) is 4-(2-chloro-6-fluorophenoxy)butanethioamide.
What is the SMILES notation for 4-(2-chloro-6-fluorophenoxy)butanethioamide?
The canonical SMILES for 4-(2-chloro-6-fluorophenoxy)butanethioamide is NC(=S)CCCOc1c(F)cccc1Cl.
What is the InChIKey of 4-(2-chloro-6-fluorophenoxy)butanethioamide?
The InChIKey is OCNHOACGSVHVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNOS/c11-7-3-1-4-8(12)10(7)14-6-2-5-9(13)15/h1,3-4H,2,5-6H2,(H2,13,15).
What are the key properties of 4-(2-chloro-6-fluorophenoxy)butanethioamide?
4-(2-chloro-6-fluorophenoxy)butanethioamide has a molecular weight of 247.72 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluorophenoxy)butanethioamide is sourced from PubChem (CID 83051397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).