2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylsulfonylbutanoic acid

C9H17NO6S2 — CID 79580426

IUPAC2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylsulfonylbutanoic acid
SMILESCC1CN(C(CCS(C)(=O)=O)C(=O)O)S(=O)(=O)C1
InChIInChI=1S/C9H17NO6S2/c1-7-5-10(18(15,16)6-7)8(9(11)12)3-4-17(2,13)14/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyFFQWEQQFARSTPE-UHFFFAOYSA-N
MW299.37 g/mol
LogP-0.84
Rot. Bonds5

About 2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylsulfonylbutanoic acid

2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylsulfonylbutanoic acid (PubChem CID 79580426) has the molecular formula C9H17NO6S2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylsulfonylbutanoic acid
PubChem CID79580426
Molecular FormulaC9H17NO6S2
Molecular Weight299.37 g/mol
Exact Mass299.05
IUPAC Name2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylsulfonylbutanoic acid
SMILESCC1CN(C(CCS(C)(=O)=O)C(=O)O)S(=O)(=O)C1
InChIInChI=1S/C9H17NO6S2/c1-7-5-10(18(15,16)6-7)8(9(11)12)3-4-17(2,13)14/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyFFQWEQQFARSTPE-UHFFFAOYSA-N
XLogP-0.84
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)pentanoic acid
CID 79579929
2-(3-methylazetidin-1-yl)-4-methylsulfonylbutanoic acid
CID 79686709
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylsulfonylbutanoic acid
CID 43096642
2-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]butanoic acid
CID 79580015
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid
CID 604114
2-[(3-methylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 61186527
2-amino-1-(4-methylpiperidin-1-yl)-4-methylsulfonylbutan-1-one
CID 24709913
2-(1,1-dioxothiazinan-2-yl)pentanoic acid
CID 116814416
2-amino-4-methylsulfonyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
CID 114536852
(3S)-3-methyl-N-[(2S)-4-methylsulfonylbutan-2-yl]piperidine-1-carboxamide
CID 97108959
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-methoxy-5-oxopentanoic acid
CID 82787016
2-[(1R)-1-carboxy-3-methylsulfonylpropyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 2191194

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylsulfonylbutanoic acid (CID 79580426) is 2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylsulfonylbutanoic acid is CC1CN(C(CCS(C)(=O)=O)C(=O)O)S(=O)(=O)C1.
What is the InChIKey of 2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylsulfonylbutanoic acid?
The InChIKey is FFQWEQQFARSTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO6S2/c1-7-5-10(18(15,16)6-7)8(9(11)12)3-4-17(2,13)14/h7-8H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylsulfonylbutanoic acid?
2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylsulfonylbutanoic acid has a molecular weight of 299.37 g/mol, XLogP of -0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 79580426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).