4-[2-(hydroxymethyl)phenoxy]-2,2-dimethylbutanethioamide

C13H19NO2S — CID 65248067

IUPAC4-[2-(hydroxymethyl)phenoxy]-2,2-dimethylbutanethioamide
SMILESCC(C)(CCOc1ccccc1CO)C(N)=S
InChIInChI=1S/C13H19NO2S/c1-13(2,12(14)17)7-8-16-11-6-4-3-5-10(11)9-15/h3-6,15H,7-9H2,1-2H3,(H2,14,17)
InChIKeyKZXWYRNCRFDEPI-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.26
Rot. Bonds6

About 4-[2-(hydroxymethyl)phenoxy]-2,2-dimethylbutanethioamide

4-[2-(hydroxymethyl)phenoxy]-2,2-dimethylbutanethioamide (PubChem CID 65248067) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)phenoxy]-2,2-dimethylbutanethioamide.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)phenoxy]-2,2-dimethylbutanethioamide
PubChem CID65248067
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name4-[2-(hydroxymethyl)phenoxy]-2,2-dimethylbutanethioamide
SMILESCC(C)(CCOc1ccccc1CO)C(N)=S
InChIInChI=1S/C13H19NO2S/c1-13(2,12(14)17)7-8-16-11-6-4-3-5-10(11)9-15/h3-6,15H,7-9H2,1-2H3,(H2,14,17)
InChIKeyKZXWYRNCRFDEPI-UHFFFAOYSA-N
XLogP2.26
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methoxy-3-methylbutoxy)phenyl]methanol
CID 102975241
2,2-dimethyl-5-(2-methylphenoxy)pentanethioamide
CID 65259553
4-(2,6-dimethoxyphenoxy)-2,2-dimethylbutanethioamide
CID 65249307
4-[2-(hydroxymethyl)phenoxy]-2-methyl-2-(methylamino)butan-1-ol
CID 64809091
2-amino-4-[2-(hydroxymethyl)phenoxy]-2-phenylbutan-1-ol
CID 116695402
4-[2-(hydroxymethyl)phenoxy]-2-methyl-2-(propylamino)butanoic acid
CID 63654688
4-(2,4-dichlorophenoxy)-2,2-dimethylbutanethioamide
CID 65249358
5-(2,3-dimethylphenoxy)-2,2-dimethylpentanethioamide
CID 65259761
[2-[2-(2-methylphenoxy)ethoxy]phenyl]methanol
CID 86767907
2,2-dimethyl-4-(4-methylphenoxy)butanethioamide
CID 65248723
4-(4-tert-butylphenoxy)-2,2-dimethylbutanethioamide
CID 65247667
4-[2-(aminomethyl)phenoxy]-2-methylbutan-2-ol
CID 79361112

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)phenoxy]-2,2-dimethylbutanethioamide?
The IUPAC name of 4-[2-(hydroxymethyl)phenoxy]-2,2-dimethylbutanethioamide (CID 65248067) is 4-[2-(hydroxymethyl)phenoxy]-2,2-dimethylbutanethioamide.
What is the SMILES notation for 4-[2-(hydroxymethyl)phenoxy]-2,2-dimethylbutanethioamide?
The canonical SMILES for 4-[2-(hydroxymethyl)phenoxy]-2,2-dimethylbutanethioamide is CC(C)(CCOc1ccccc1CO)C(N)=S.
What is the InChIKey of 4-[2-(hydroxymethyl)phenoxy]-2,2-dimethylbutanethioamide?
The InChIKey is KZXWYRNCRFDEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-13(2,12(14)17)7-8-16-11-6-4-3-5-10(11)9-15/h3-6,15H,7-9H2,1-2H3,(H2,14,17).
What are the key properties of 4-[2-(hydroxymethyl)phenoxy]-2,2-dimethylbutanethioamide?
4-[2-(hydroxymethyl)phenoxy]-2,2-dimethylbutanethioamide has a molecular weight of 253.37 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)phenoxy]-2,2-dimethylbutanethioamide is sourced from PubChem (CID 65248067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).