4-amino-2-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one

C10H20N2O3S2 — CID 80544886

IUPAC4-amino-2-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one
SMILESCC(CCN)C(=O)N1CCSCC1S(C)(=O)=O
InChIInChI=1S/C10H20N2O3S2/c1-8(3-4-11)10(13)12-5-6-16-7-9(12)17(2,14)15/h8-9H,3-7,11H2,1-2H3
InChIKeyUTWWCYGUGSXXBK-UHFFFAOYSA-N
MW280.41 g/mol
LogP-0.08
Rot. Bonds4

About 4-amino-2-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one

4-amino-2-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one (PubChem CID 80544886) has the molecular formula C10H20N2O3S2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 4-amino-2-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one.

Molecular Properties

Compound Name4-amino-2-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one
PubChem CID80544886
Molecular FormulaC10H20N2O3S2
Molecular Weight280.41 g/mol
Exact Mass280.09
IUPAC Name4-amino-2-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one
SMILESCC(CCN)C(=O)N1CCSCC1S(C)(=O)=O
InChIInChI=1S/C10H20N2O3S2/c1-8(3-4-11)10(13)12-5-6-16-7-9(12)17(2,14)15/h8-9H,3-7,11H2,1-2H3
InChIKeyUTWWCYGUGSXXBK-UHFFFAOYSA-N
XLogP-0.08
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one?
The IUPAC name of 4-amino-2-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one (CID 80544886) is 4-amino-2-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one.
What is the SMILES notation for 4-amino-2-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one?
The canonical SMILES for 4-amino-2-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one is CC(CCN)C(=O)N1CCSCC1S(C)(=O)=O.
What is the InChIKey of 4-amino-2-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one?
The InChIKey is UTWWCYGUGSXXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S2/c1-8(3-4-11)10(13)12-5-6-16-7-9(12)17(2,14)15/h8-9H,3-7,11H2,1-2H3.
What are the key properties of 4-amino-2-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one?
4-amino-2-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one has a molecular weight of 280.41 g/mol, XLogP of -0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one is sourced from PubChem (CID 80544886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).