2-amino-3-methyl-2-(methylsulfanyloxymethyl)butanal

C7H15NO2S — CID 170051756

IUPAC2-amino-3-methyl-2-(methylsulfanyloxymethyl)butanal
SMILESCSOCC(N)(C=O)C(C)C
InChIInChI=1S/C7H15NO2S/c1-6(2)7(8,4-9)5-10-11-3/h4,6H,5,8H2,1-3H3
InChIKeyYPDMWVGXPUEPIL-UHFFFAOYSA-N
MW177.27 g/mol
LogP0.83
Rot. Bonds5

About 2-amino-3-methyl-2-(methylsulfanyloxymethyl)butanal

2-amino-3-methyl-2-(methylsulfanyloxymethyl)butanal (PubChem CID 170051756) has the molecular formula C7H15NO2S and a molecular weight of 177.27 g/mol. Its IUPAC name is 2-amino-3-methyl-2-(methylsulfanyloxymethyl)butanal.

Molecular Properties

Compound Name2-amino-3-methyl-2-(methylsulfanyloxymethyl)butanal
PubChem CID170051756
Molecular FormulaC7H15NO2S
Molecular Weight177.27 g/mol
Exact Mass177.08
IUPAC Name2-amino-3-methyl-2-(methylsulfanyloxymethyl)butanal
SMILESCSOCC(N)(C=O)C(C)C
InChIInChI=1S/C7H15NO2S/c1-6(2)7(8,4-9)5-10-11-3/h4,6H,5,8H2,1-3H3
InChIKeyYPDMWVGXPUEPIL-UHFFFAOYSA-N
XLogP0.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-2-(methylsulfanyloxymethyl)butanal?
The IUPAC name of 2-amino-3-methyl-2-(methylsulfanyloxymethyl)butanal (CID 170051756) is 2-amino-3-methyl-2-(methylsulfanyloxymethyl)butanal.
What is the SMILES notation for 2-amino-3-methyl-2-(methylsulfanyloxymethyl)butanal?
The canonical SMILES for 2-amino-3-methyl-2-(methylsulfanyloxymethyl)butanal is CSOCC(N)(C=O)C(C)C.
What is the InChIKey of 2-amino-3-methyl-2-(methylsulfanyloxymethyl)butanal?
The InChIKey is YPDMWVGXPUEPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2S/c1-6(2)7(8,4-9)5-10-11-3/h4,6H,5,8H2,1-3H3.
What are the key properties of 2-amino-3-methyl-2-(methylsulfanyloxymethyl)butanal?
2-amino-3-methyl-2-(methylsulfanyloxymethyl)butanal has a molecular weight of 177.27 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-2-(methylsulfanyloxymethyl)butanal is sourced from PubChem (CID 170051756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).