3-methyl-2-methylsulfonylbutanamide

C6H13NO3S — CID 123985675

IUPAC3-methyl-2-methylsulfonylbutanamide
SMILESCC(C)C(C(N)=O)S(C)(=O)=O
InChIInChI=1S/C6H13NO3S/c1-4(2)5(6(7)8)11(3,9)10/h4-5H,1-3H3,(H2,7,8)
InChIKeyPYDOIEUWBKVMOM-UHFFFAOYSA-N
MW179.24 g/mol
LogP-0.46
Rot. Bonds3

About 3-methyl-2-methylsulfonylbutanamide

3-methyl-2-methylsulfonylbutanamide (PubChem CID 123985675) has the molecular formula C6H13NO3S and a molecular weight of 179.24 g/mol. Its IUPAC name is 3-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name3-methyl-2-methylsulfonylbutanamide
PubChem CID123985675
Molecular FormulaC6H13NO3S
Molecular Weight179.24 g/mol
Exact Mass179.06
IUPAC Name3-methyl-2-methylsulfonylbutanamide
SMILESCC(C)C(C(N)=O)S(C)(=O)=O
InChIInChI=1S/C6H13NO3S/c1-4(2)5(6(7)8)11(3,9)10/h4-5H,1-3H3,(H2,7,8)
InChIKeyPYDOIEUWBKVMOM-UHFFFAOYSA-N
XLogP-0.46
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-methylsulfonylbutanamide?
The IUPAC name of 3-methyl-2-methylsulfonylbutanamide (CID 123985675) is 3-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for 3-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for 3-methyl-2-methylsulfonylbutanamide is CC(C)C(C(N)=O)S(C)(=O)=O.
What is the InChIKey of 3-methyl-2-methylsulfonylbutanamide?
The InChIKey is PYDOIEUWBKVMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3S/c1-4(2)5(6(7)8)11(3,9)10/h4-5H,1-3H3,(H2,7,8).
What are the key properties of 3-methyl-2-methylsulfonylbutanamide?
3-methyl-2-methylsulfonylbutanamide has a molecular weight of 179.24 g/mol, XLogP of -0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 123985675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).