4-(3-chloro-4-fluorophenoxy)-2,2-dimethylbutanethioamide

C12H15ClFNOS — CID 65248120

IUPAC4-(3-chloro-4-fluorophenoxy)-2,2-dimethylbutanethioamide
SMILESCC(C)(CCOc1ccc(F)c(Cl)c1)C(N)=S
InChIInChI=1S/C12H15ClFNOS/c1-12(2,11(15)17)5-6-16-8-3-4-10(14)9(13)7-8/h3-4,7H,5-6H2,1-2H3,(H2,15,17)
InChIKeyVJOJYNAODPHCNV-UHFFFAOYSA-N
MW275.78 g/mol
LogP3.56
Rot. Bonds5

About 4-(3-chloro-4-fluorophenoxy)-2,2-dimethylbutanethioamide

4-(3-chloro-4-fluorophenoxy)-2,2-dimethylbutanethioamide (PubChem CID 65248120) has the molecular formula C12H15ClFNOS and a molecular weight of 275.78 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenoxy)-2,2-dimethylbutanethioamide.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenoxy)-2,2-dimethylbutanethioamide
PubChem CID65248120
Molecular FormulaC12H15ClFNOS
Molecular Weight275.78 g/mol
Exact Mass275.05
IUPAC Name4-(3-chloro-4-fluorophenoxy)-2,2-dimethylbutanethioamide
SMILESCC(C)(CCOc1ccc(F)c(Cl)c1)C(N)=S
InChIInChI=1S/C12H15ClFNOS/c1-12(2,11(15)17)5-6-16-8-3-4-10(14)9(13)7-8/h3-4,7H,5-6H2,1-2H3,(H2,15,17)
InChIKeyVJOJYNAODPHCNV-UHFFFAOYSA-N
XLogP3.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(3-chloro-4-fluorophenoxy)-2,2-dimethylbutanethioamide 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-(3,5-dichlorophenoxy)-2,2-dimethylbutanethioamide
CID 65248280
4-(2,4-dichlorophenoxy)-2,2-dimethylbutanethioamide
CID 65249358
4-(4-tert-butylphenoxy)-2,2-dimethylbutanethioamide
CID 65247667
2,2-dimethyl-4-(4-methylphenoxy)butanethioamide
CID 65248723
2,2-dimethyl-4-[3-(trifluoromethyl)phenoxy]butanethioamide
CID 65247944
3-(3-chloro-4-fluorophenoxy)propan-1-amine
CID 60729809
3-(3-chloro-4-fluorophenoxy)-2,2-dimethylpropanehydrazide
CID 79627308
2,2-dimethyl-4-(4-propylphenoxy)butanethioamide
CID 65247685
5-(3-chloro-4-fluorophenoxy)pentan-1-amine
CID 63877786
2,2-dimethyl-5-naphthalen-2-yloxypentanethioamide
CID 65259756
4-[2-(3-chloro-4-fluorophenoxy)ethoxy]benzenecarboximidamide
CID 63880209
2-chloro-4-(2-chloroprop-2-enoxy)-1-fluorobenzene
CID 130701896

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenoxy)-2,2-dimethylbutanethioamide?
The IUPAC name of 4-(3-chloro-4-fluorophenoxy)-2,2-dimethylbutanethioamide (CID 65248120) is 4-(3-chloro-4-fluorophenoxy)-2,2-dimethylbutanethioamide.
What is the SMILES notation for 4-(3-chloro-4-fluorophenoxy)-2,2-dimethylbutanethioamide?
The canonical SMILES for 4-(3-chloro-4-fluorophenoxy)-2,2-dimethylbutanethioamide is CC(C)(CCOc1ccc(F)c(Cl)c1)C(N)=S.
What is the InChIKey of 4-(3-chloro-4-fluorophenoxy)-2,2-dimethylbutanethioamide?
The InChIKey is VJOJYNAODPHCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNOS/c1-12(2,11(15)17)5-6-16-8-3-4-10(14)9(13)7-8/h3-4,7H,5-6H2,1-2H3,(H2,15,17).
What are the key properties of 4-(3-chloro-4-fluorophenoxy)-2,2-dimethylbutanethioamide?
4-(3-chloro-4-fluorophenoxy)-2,2-dimethylbutanethioamide has a molecular weight of 275.78 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenoxy)-2,2-dimethylbutanethioamide is sourced from PubChem (CID 65248120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).