4-(3-methylsulfonylthiomorpholin-4-yl)-4-oxobutanoic acid

C9H15NO5S2 — CID 66384140

IUPAC4-(3-methylsulfonylthiomorpholin-4-yl)-4-oxobutanoic acid
SMILESCS(=O)(=O)C1CSCCN1C(=O)CCC(=O)O
InChIInChI=1S/C9H15NO5S2/c1-17(14,15)8-6-16-5-4-10(8)7(11)2-3-9(12)13/h8H,2-6H2,1H3,(H,12,13)
InChIKeyZMBQKARZJNXGLF-UHFFFAOYSA-N
MW281.36 g/mol
LogP-0.20
Rot. Bonds4

About 4-(3-methylsulfonylthiomorpholin-4-yl)-4-oxobutanoic acid

4-(3-methylsulfonylthiomorpholin-4-yl)-4-oxobutanoic acid (PubChem CID 66384140) has the molecular formula C9H15NO5S2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-(3-methylsulfonylthiomorpholin-4-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-methylsulfonylthiomorpholin-4-yl)-4-oxobutanoic acid
PubChem CID66384140
Molecular FormulaC9H15NO5S2
Molecular Weight281.36 g/mol
Exact Mass281.04
IUPAC Name4-(3-methylsulfonylthiomorpholin-4-yl)-4-oxobutanoic acid
SMILESCS(=O)(=O)C1CSCCN1C(=O)CCC(=O)O
InChIInChI=1S/C9H15NO5S2/c1-17(14,15)8-6-16-5-4-10(8)7(11)2-3-9(12)13/h8H,2-6H2,1H3,(H,12,13)
InChIKeyZMBQKARZJNXGLF-UHFFFAOYSA-N
XLogP-0.20
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)propan-1-one
CID 66384162
2-[2-(3-methylsulfonylthiomorpholin-4-yl)-2-oxoethoxy]acetic acid
CID 66384334
1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylethanone
CID 66382518
4-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one
CID 66383779
5-amino-4-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)pentan-1-one
CID 82688884
3-(3-methylsulfonylthiomorpholin-4-yl)-3-oxopropanethioamide
CID 66384218
2-(2-aminoethoxy)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone
CID 79478289
(4R)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]-4-phenylpentan-1-one
CID 129380735
5-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]hexanoic acid
CID 82847444
2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-propan-2-ylamino]acetic acid
CID 66381721
N-methyl-3-methylsulfonylthiomorpholine-4-carboxamide
CID 116656564
2-[2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]ethoxy]acetic acid
CID 79463963

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylthiomorpholin-4-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(3-methylsulfonylthiomorpholin-4-yl)-4-oxobutanoic acid (CID 66384140) is 4-(3-methylsulfonylthiomorpholin-4-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-methylsulfonylthiomorpholin-4-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-methylsulfonylthiomorpholin-4-yl)-4-oxobutanoic acid is CS(=O)(=O)C1CSCCN1C(=O)CCC(=O)O.
What is the InChIKey of 4-(3-methylsulfonylthiomorpholin-4-yl)-4-oxobutanoic acid?
The InChIKey is ZMBQKARZJNXGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S2/c1-17(14,15)8-6-16-5-4-10(8)7(11)2-3-9(12)13/h8H,2-6H2,1H3,(H,12,13).
What are the key properties of 4-(3-methylsulfonylthiomorpholin-4-yl)-4-oxobutanoic acid?
4-(3-methylsulfonylthiomorpholin-4-yl)-4-oxobutanoic acid has a molecular weight of 281.36 g/mol, XLogP of -0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylthiomorpholin-4-yl)-4-oxobutanoic acid is sourced from PubChem (CID 66384140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).