N-(2-methyl-4-oxopentan-3-yl)-2-(2-methylsulfonylethylsulfanyl)acetamide

C11H21NO4S2 — CID 63659407

IUPACN-(2-methyl-4-oxopentan-3-yl)-2-(2-methylsulfonylethylsulfanyl)acetamide
SMILESCC(=O)C(NC(=O)CSCCS(C)(=O)=O)C(C)C
InChIInChI=1S/C11H21NO4S2/c1-8(2)11(9(3)13)12-10(14)7-17-5-6-18(4,15)16/h8,11H,5-7H2,1-4H3,(H,12,14)
InChIKeyMEOVGTDWUWRTAY-UHFFFAOYSA-N
MW295.43 g/mol
LogP0.49
Rot. Bonds8

About N-(2-methyl-4-oxopentan-3-yl)-2-(2-methylsulfonylethylsulfanyl)acetamide

N-(2-methyl-4-oxopentan-3-yl)-2-(2-methylsulfonylethylsulfanyl)acetamide (PubChem CID 63659407) has the molecular formula C11H21NO4S2 and a molecular weight of 295.43 g/mol. Its IUPAC name is N-(2-methyl-4-oxopentan-3-yl)-2-(2-methylsulfonylethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(2-methyl-4-oxopentan-3-yl)-2-(2-methylsulfonylethylsulfanyl)acetamide
PubChem CID63659407
Molecular FormulaC11H21NO4S2
Molecular Weight295.43 g/mol
Exact Mass295.09
IUPAC NameN-(2-methyl-4-oxopentan-3-yl)-2-(2-methylsulfonylethylsulfanyl)acetamide
SMILESCC(=O)C(NC(=O)CSCCS(C)(=O)=O)C(C)C
InChIInChI=1S/C11H21NO4S2/c1-8(2)11(9(3)13)12-10(14)7-17-5-6-18(4,15)16/h8,11H,5-7H2,1-4H3,(H,12,14)
InChIKeyMEOVGTDWUWRTAY-UHFFFAOYSA-N
XLogP0.49
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-(2-methyl-4-oxopentan-3-yl)-2-(2-methylsulfonylethylsulfanyl)acetamide?
The IUPAC name of N-(2-methyl-4-oxopentan-3-yl)-2-(2-methylsulfonylethylsulfanyl)acetamide (CID 63659407) is N-(2-methyl-4-oxopentan-3-yl)-2-(2-methylsulfonylethylsulfanyl)acetamide.
What is the SMILES notation for N-(2-methyl-4-oxopentan-3-yl)-2-(2-methylsulfonylethylsulfanyl)acetamide?
The canonical SMILES for N-(2-methyl-4-oxopentan-3-yl)-2-(2-methylsulfonylethylsulfanyl)acetamide is CC(=O)C(NC(=O)CSCCS(C)(=O)=O)C(C)C.
What is the InChIKey of N-(2-methyl-4-oxopentan-3-yl)-2-(2-methylsulfonylethylsulfanyl)acetamide?
The InChIKey is MEOVGTDWUWRTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S2/c1-8(2)11(9(3)13)12-10(14)7-17-5-6-18(4,15)16/h8,11H,5-7H2,1-4H3,(H,12,14).
What are the key properties of N-(2-methyl-4-oxopentan-3-yl)-2-(2-methylsulfonylethylsulfanyl)acetamide?
N-(2-methyl-4-oxopentan-3-yl)-2-(2-methylsulfonylethylsulfanyl)acetamide has a molecular weight of 295.43 g/mol, XLogP of 0.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-oxopentan-3-yl)-2-(2-methylsulfonylethylsulfanyl)acetamide is sourced from PubChem (CID 63659407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).