4-(3,5-dichlorophenoxy)-2,2-dimethylbutanethioamide

C12H15Cl2NOS — CID 65248280

IUPAC4-(3,5-dichlorophenoxy)-2,2-dimethylbutanethioamide
SMILESCC(C)(CCOc1cc(Cl)cc(Cl)c1)C(N)=S
InChIInChI=1S/C12H15Cl2NOS/c1-12(2,11(15)17)3-4-16-10-6-8(13)5-9(14)7-10/h5-7H,3-4H2,1-2H3,(H2,15,17)
InChIKeyNIBOBJJTXJWFOM-UHFFFAOYSA-N
MW292.23 g/mol
LogP4.07
Rot. Bonds5

About 4-(3,5-dichlorophenoxy)-2,2-dimethylbutanethioamide

4-(3,5-dichlorophenoxy)-2,2-dimethylbutanethioamide (PubChem CID 65248280) has the molecular formula C12H15Cl2NOS and a molecular weight of 292.23 g/mol. Its IUPAC name is 4-(3,5-dichlorophenoxy)-2,2-dimethylbutanethioamide.

Molecular Properties

Compound Name4-(3,5-dichlorophenoxy)-2,2-dimethylbutanethioamide
PubChem CID65248280
Molecular FormulaC12H15Cl2NOS
Molecular Weight292.23 g/mol
Exact Mass291.03
IUPAC Name4-(3,5-dichlorophenoxy)-2,2-dimethylbutanethioamide
SMILESCC(C)(CCOc1cc(Cl)cc(Cl)c1)C(N)=S
InChIInChI=1S/C12H15Cl2NOS/c1-12(2,11(15)17)3-4-16-10-6-8(13)5-9(14)7-10/h5-7H,3-4H2,1-2H3,(H2,15,17)
InChIKeyNIBOBJJTXJWFOM-UHFFFAOYSA-N
XLogP4.07
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloro-4-fluorophenoxy)-2,2-dimethylbutanethioamide
CID 65248120
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
3-(3,5-dichlorophenoxy)propanethioamide
CID 43621954
6-(3,5-dichlorophenoxy)-2,2-dimethylhexanimidamide
CID 106712393
2,2-dimethyl-4-[3-(trifluoromethyl)phenoxy]butanethioamide
CID 65247944
2,2-dimethyl-4-(4-propylphenoxy)butanethioamide
CID 65247685
2,2-dimethyl-5-naphthalen-2-yloxypentanethioamide
CID 65259756
1,3-dichloro-5-[5-(3,5-dichlorophenoxy)pentoxy]benzene
CID 59168458
4-(2,6-dimethoxyphenoxy)-2,2-dimethylbutanethioamide
CID 65249307
5-(3-ethylphenoxy)-2,2-dimethylpentanethioamide
CID 65259910

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichlorophenoxy)-2,2-dimethylbutanethioamide?
The IUPAC name of 4-(3,5-dichlorophenoxy)-2,2-dimethylbutanethioamide (CID 65248280) is 4-(3,5-dichlorophenoxy)-2,2-dimethylbutanethioamide.
What is the SMILES notation for 4-(3,5-dichlorophenoxy)-2,2-dimethylbutanethioamide?
The canonical SMILES for 4-(3,5-dichlorophenoxy)-2,2-dimethylbutanethioamide is CC(C)(CCOc1cc(Cl)cc(Cl)c1)C(N)=S.
What is the InChIKey of 4-(3,5-dichlorophenoxy)-2,2-dimethylbutanethioamide?
The InChIKey is NIBOBJJTXJWFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NOS/c1-12(2,11(15)17)3-4-16-10-6-8(13)5-9(14)7-10/h5-7H,3-4H2,1-2H3,(H2,15,17).
What are the key properties of 4-(3,5-dichlorophenoxy)-2,2-dimethylbutanethioamide?
4-(3,5-dichlorophenoxy)-2,2-dimethylbutanethioamide has a molecular weight of 292.23 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichlorophenoxy)-2,2-dimethylbutanethioamide is sourced from PubChem (CID 65248280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).