2-methyl-N-(3-methylsulfanylpropyl)-2-propoxybutanamide

C12H25NO2S — CID 87666948

IUPAC2-methyl-N-(3-methylsulfanylpropyl)-2-propoxybutanamide
SMILESCCCOC(C)(CC)C(=O)NCCCSC
InChIInChI=1S/C12H25NO2S/c1-5-9-15-12(3,6-2)11(14)13-8-7-10-16-4/h5-10H2,1-4H3,(H,13,14)
InChIKeyWIMKGWTZMLMVOE-UHFFFAOYSA-N
MW247.40 g/mol
LogP2.45
Rot. Bonds9

About 2-methyl-N-(3-methylsulfanylpropyl)-2-propoxybutanamide

2-methyl-N-(3-methylsulfanylpropyl)-2-propoxybutanamide (PubChem CID 87666948) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 2-methyl-N-(3-methylsulfanylpropyl)-2-propoxybutanamide.

Molecular Properties

Compound Name2-methyl-N-(3-methylsulfanylpropyl)-2-propoxybutanamide
PubChem CID87666948
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name2-methyl-N-(3-methylsulfanylpropyl)-2-propoxybutanamide
SMILESCCCOC(C)(CC)C(=O)NCCCSC
InChIInChI=1S/C12H25NO2S/c1-5-9-15-12(3,6-2)11(14)13-8-7-10-16-4/h5-10H2,1-4H3,(H,13,14)
InChIKeyWIMKGWTZMLMVOE-UHFFFAOYSA-N
XLogP2.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-methylsulfanylpropyl)-2-propoxybutanamide?
The IUPAC name of 2-methyl-N-(3-methylsulfanylpropyl)-2-propoxybutanamide (CID 87666948) is 2-methyl-N-(3-methylsulfanylpropyl)-2-propoxybutanamide.
What is the SMILES notation for 2-methyl-N-(3-methylsulfanylpropyl)-2-propoxybutanamide?
The canonical SMILES for 2-methyl-N-(3-methylsulfanylpropyl)-2-propoxybutanamide is CCCOC(C)(CC)C(=O)NCCCSC.
What is the InChIKey of 2-methyl-N-(3-methylsulfanylpropyl)-2-propoxybutanamide?
The InChIKey is WIMKGWTZMLMVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-5-9-15-12(3,6-2)11(14)13-8-7-10-16-4/h5-10H2,1-4H3,(H,13,14).
What are the key properties of 2-methyl-N-(3-methylsulfanylpropyl)-2-propoxybutanamide?
2-methyl-N-(3-methylsulfanylpropyl)-2-propoxybutanamide has a molecular weight of 247.40 g/mol, XLogP of 2.45, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-methylsulfanylpropyl)-2-propoxybutanamide is sourced from PubChem (CID 87666948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).