N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]-2,2-dimethylpropanethioamide

C17H33NO3S — CID 157264634

IUPACN-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]-2,2-dimethylpropanethioamide
SMILESCC(C)(C)C(=O)CCCOCCOCCNC(=S)C(C)(C)C
InChIInChI=1S/C17H33NO3S/c1-16(2,3)14(19)8-7-10-20-12-13-21-11-9-18-15(22)17(4,5)6/h7-13H2,1-6H3,(H,18,22)
InChIKeyFMXXKRHHIJZVPU-UHFFFAOYSA-N
MW331.52 g/mol
LogP3.38
Rot. Bonds10

About N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]-2,2-dimethylpropanethioamide

N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]-2,2-dimethylpropanethioamide (PubChem CID 157264634) has the molecular formula C17H33NO3S and a molecular weight of 331.52 g/mol. Its IUPAC name is N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]-2,2-dimethylpropanethioamide.

Molecular Properties

Compound NameN-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]-2,2-dimethylpropanethioamide
PubChem CID157264634
Molecular FormulaC17H33NO3S
Molecular Weight331.52 g/mol
Exact Mass331.22
IUPAC NameN-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]-2,2-dimethylpropanethioamide
SMILESCC(C)(C)C(=O)CCCOCCOCCNC(=S)C(C)(C)C
InChIInChI=1S/C17H33NO3S/c1-16(2,3)14(19)8-7-10-20-12-13-21-11-9-18-15(22)17(4,5)6/h7-13H2,1-6H3,(H,18,22)
InChIKeyFMXXKRHHIJZVPU-UHFFFAOYSA-N
XLogP3.38
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.52
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

6-(5,5-dimethyl-4-oxohexoxy)-2,2-dimethylhexan-3-one
CID 148963643
N-[2-[2-[2-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 158125954
N-[2-[2-[2-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]-4,4-dimethylpentanamide
CID 168855315
1-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethoxy]-4,4-dimethylpentan-3-one
CID 59078266
1-(2-butoxyethoxy)-4,4-dimethylpentan-3-one
CID 88916536
N-[2-[2-(tert-butylamino)-2-oxoethoxy]ethyl]-2,2-dimethylpropanamide;N-tert-butyl-2-[2-(tert-butylamino)-2-oxoethoxy]acetamide;N-tert-butyl-6,6-dimethyl-4-oxoheptanamide;6-[2-[2-(4,4-dimethyl-2-oxopentoxy)ethoxy]ethoxy]-2,2-dimethylhexan-3-one;N-[2-[2-[2-[2-(4,4-dimethyl-2-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,2-dimethylpropanamide
CID 158508249
5,5-dimethyl-4-oxo-N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]hexanamide
CID 139469641
N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-5,5-dimethyl-4-oxohexanamide
CID 143771941
4,4-dimethyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]pentan-3-one
CID 59866714
4,4-dimethyl-1-[2-[2-(propylamino)ethoxy]ethoxy]pentan-3-one
CID 160706434
2-[[2-[2-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]ethylamino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]amino]-N-methylacetamide
CID 134452676
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4,4-dimethyl-3-oxopentanamide
CID 142404359

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]-2,2-dimethylpropanethioamide?
The IUPAC name of N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]-2,2-dimethylpropanethioamide (CID 157264634) is N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]-2,2-dimethylpropanethioamide.
What is the SMILES notation for N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]-2,2-dimethylpropanethioamide?
The canonical SMILES for N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]-2,2-dimethylpropanethioamide is CC(C)(C)C(=O)CCCOCCOCCNC(=S)C(C)(C)C.
What is the InChIKey of N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]-2,2-dimethylpropanethioamide?
The InChIKey is FMXXKRHHIJZVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO3S/c1-16(2,3)14(19)8-7-10-20-12-13-21-11-9-18-15(22)17(4,5)6/h7-13H2,1-6H3,(H,18,22).
What are the key properties of N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]-2,2-dimethylpropanethioamide?
N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]-2,2-dimethylpropanethioamide has a molecular weight of 331.52 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]-2,2-dimethylpropanethioamide is sourced from PubChem (CID 157264634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).