(3S)-3-amino-5-(methylsulfonimidoyl)pentan-2-one

C6H14N2O2S — CID 88547913

IUPAC(3S)-3-amino-5-(methylsulfonimidoyl)pentan-2-one
SMILES[H]N=[S@@](C)(=O)CC[C@H](N)C(C)=O
InChIInChI=1S/C6H14N2O2S/c1-5(9)6(7)3-4-11(2,8)10/h6,8H,3-4,7H2,1-2H3/t6-,11-/m0/s1
InChIKeyVUKBZYLJSVDOBG-KGFZYKRKSA-N
MW178.26 g/mol
LogP-0.03
Rot. Bonds4

About (3S)-3-amino-5-(methylsulfonimidoyl)pentan-2-one

(3S)-3-amino-5-(methylsulfonimidoyl)pentan-2-one (PubChem CID 88547913) has the molecular formula C6H14N2O2S and a molecular weight of 178.26 g/mol. Its IUPAC name is (3S)-3-amino-5-(methylsulfonimidoyl)pentan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-5-(methylsulfonimidoyl)pentan-2-one
PubChem CID88547913
Molecular FormulaC6H14N2O2S
Molecular Weight178.26 g/mol
Exact Mass178.08
IUPAC Name(3S)-3-amino-5-(methylsulfonimidoyl)pentan-2-one
SMILES[H]N=[S@@](C)(=O)CC[C@H](N)C(C)=O
InChIInChI=1S/C6H14N2O2S/c1-5(9)6(7)3-4-11(2,8)10/h6,8H,3-4,7H2,1-2H3/t6-,11-/m0/s1
InChIKeyVUKBZYLJSVDOBG-KGFZYKRKSA-N
XLogP-0.03
TPSA84.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-(methylsulfonimidoyl)pentan-2-one?
The IUPAC name of (3S)-3-amino-5-(methylsulfonimidoyl)pentan-2-one (CID 88547913) is (3S)-3-amino-5-(methylsulfonimidoyl)pentan-2-one.
What is the SMILES notation for (3S)-3-amino-5-(methylsulfonimidoyl)pentan-2-one?
The canonical SMILES for (3S)-3-amino-5-(methylsulfonimidoyl)pentan-2-one is [H]N=[S@@](C)(=O)CC[C@H](N)C(C)=O.
What is the InChIKey of (3S)-3-amino-5-(methylsulfonimidoyl)pentan-2-one?
The InChIKey is VUKBZYLJSVDOBG-KGFZYKRKSA-N. The full InChI is InChI=1S/C6H14N2O2S/c1-5(9)6(7)3-4-11(2,8)10/h6,8H,3-4,7H2,1-2H3/t6-,11-/m0/s1.
What are the key properties of (3S)-3-amino-5-(methylsulfonimidoyl)pentan-2-one?
(3S)-3-amino-5-(methylsulfonimidoyl)pentan-2-one has a molecular weight of 178.26 g/mol, XLogP of -0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-(methylsulfonimidoyl)pentan-2-one is sourced from PubChem (CID 88547913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).