2-methyl-2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)butanamide

C11H22N2O2S — CID 106495603

IUPAC2-methyl-2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)butanamide
SMILESCNC(C)(CCSCC1CCCO1)C(N)=O
InChIInChI=1S/C11H22N2O2S/c1-11(13-2,10(12)14)5-7-16-8-9-4-3-6-15-9/h9,13H,3-8H2,1-2H3,(H2,12,14)
InChIKeyBNDARRUZPAJVQG-UHFFFAOYSA-N
MW246.38 g/mol
LogP0.75
Rot. Bonds7

About 2-methyl-2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)butanamide

2-methyl-2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)butanamide (PubChem CID 106495603) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)butanamide.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)butanamide
PubChem CID106495603
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name2-methyl-2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)butanamide
SMILESCNC(C)(CCSCC1CCCO1)C(N)=O
InChIInChI=1S/C11H22N2O2S/c1-11(13-2,10(12)14)5-7-16-8-9-4-3-6-15-9/h9,13H,3-8H2,1-2H3,(H2,12,14)
InChIKeyBNDARRUZPAJVQG-UHFFFAOYSA-N
XLogP0.75
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)butanamide?
The IUPAC name of 2-methyl-2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)butanamide (CID 106495603) is 2-methyl-2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)butanamide.
What is the SMILES notation for 2-methyl-2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)butanamide?
The canonical SMILES for 2-methyl-2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)butanamide is CNC(C)(CCSCC1CCCO1)C(N)=O.
What is the InChIKey of 2-methyl-2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)butanamide?
The InChIKey is BNDARRUZPAJVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-11(13-2,10(12)14)5-7-16-8-9-4-3-6-15-9/h9,13H,3-8H2,1-2H3,(H2,12,14).
What are the key properties of 2-methyl-2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)butanamide?
2-methyl-2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)butanamide has a molecular weight of 246.38 g/mol, XLogP of 0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)butanamide is sourced from PubChem (CID 106495603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).