5-[3-(methoxymethyl)phenoxy]-2,2-dimethylpentanethioamide

C15H23NO2S — CID 65257289

IUPAC5-[3-(methoxymethyl)phenoxy]-2,2-dimethylpentanethioamide
SMILESCOCc1cccc(OCCCC(C)(C)C(N)=S)c1
InChIInChI=1S/C15H23NO2S/c1-15(2,14(16)19)8-5-9-18-13-7-4-6-12(10-13)11-17-3/h4,6-7,10H,5,8-9,11H2,1-3H3,(H2,16,19)
InChIKeyBURNVNBPNCWECM-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.30
Rot. Bonds8

About 5-[3-(methoxymethyl)phenoxy]-2,2-dimethylpentanethioamide

5-[3-(methoxymethyl)phenoxy]-2,2-dimethylpentanethioamide (PubChem CID 65257289) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 5-[3-(methoxymethyl)phenoxy]-2,2-dimethylpentanethioamide.

Molecular Properties

Compound Name5-[3-(methoxymethyl)phenoxy]-2,2-dimethylpentanethioamide
PubChem CID65257289
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name5-[3-(methoxymethyl)phenoxy]-2,2-dimethylpentanethioamide
SMILESCOCc1cccc(OCCCC(C)(C)C(N)=S)c1
InChIInChI=1S/C15H23NO2S/c1-15(2,14(16)19)8-5-9-18-13-7-4-6-12(10-13)11-17-3/h4,6-7,10H,5,8-9,11H2,1-3H3,(H2,16,19)
InChIKeyBURNVNBPNCWECM-UHFFFAOYSA-N
XLogP3.30
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-(3-ethylphenoxy)-2,2-dimethylpentanethioamide
CID 65259910
5-[3-(methoxymethyl)phenoxy]-2,2-dimethylpentanoic acid
CID 65260124
2,2-dimethyl-5-naphthalen-2-yloxypentanethioamide
CID 65259756
N-[3-[3-(methoxymethyl)phenoxy]propyl]-2-methylpropan-2-amine
CID 63985963
5-[3-(methoxymethyl)phenoxy]-2-methyl-2-(propylamino)pentan-1-ol
CID 64811409
1-[3-(methoxymethyl)phenoxy]-2-methylpropan-2-ol
CID 63985540
4-[3-(methoxymethyl)phenoxy]-2-methyl-2-(methylamino)butan-1-ol
CID 64808688
2,2-dimethyl-4-[3-(trifluoromethyl)phenoxy]butanethioamide
CID 65247944
6-[3-(methoxymethyl)phenoxy]-2-methyl-2-(methylamino)hexanoic acid
CID 63985201
[4-[2-[3-(methoxymethyl)phenoxy]ethoxy]phenyl]methanamine
CID 63986556
3-[3-(methoxymethyl)phenoxy]-2,2-dimethylpropanehydrazide
CID 79627840
methyl 4-[3-(methoxymethyl)phenoxy]-2-methyl-2-(methylamino)butanoate
CID 63984626

Frequently Asked Questions

What is the IUPAC name of 5-[3-(methoxymethyl)phenoxy]-2,2-dimethylpentanethioamide?
The IUPAC name of 5-[3-(methoxymethyl)phenoxy]-2,2-dimethylpentanethioamide (CID 65257289) is 5-[3-(methoxymethyl)phenoxy]-2,2-dimethylpentanethioamide.
What is the SMILES notation for 5-[3-(methoxymethyl)phenoxy]-2,2-dimethylpentanethioamide?
The canonical SMILES for 5-[3-(methoxymethyl)phenoxy]-2,2-dimethylpentanethioamide is COCc1cccc(OCCCC(C)(C)C(N)=S)c1.
What is the InChIKey of 5-[3-(methoxymethyl)phenoxy]-2,2-dimethylpentanethioamide?
The InChIKey is BURNVNBPNCWECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-15(2,14(16)19)8-5-9-18-13-7-4-6-12(10-13)11-17-3/h4,6-7,10H,5,8-9,11H2,1-3H3,(H2,16,19).
What are the key properties of 5-[3-(methoxymethyl)phenoxy]-2,2-dimethylpentanethioamide?
5-[3-(methoxymethyl)phenoxy]-2,2-dimethylpentanethioamide has a molecular weight of 281.42 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(methoxymethyl)phenoxy]-2,2-dimethylpentanethioamide is sourced from PubChem (CID 65257289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).