2-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]butanoic acid

C9H17NO4S — CID 79580015

IUPAC2-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]butanoic acid
SMILESCCC(CN1CC(C)CS1(=O)=O)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-3-8(9(11)12)5-10-4-7(2)6-15(10,13)14/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyYLUQHJXMAFAKEQ-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.38
Rot. Bonds4

About 2-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]butanoic acid

2-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]butanoic acid (PubChem CID 79580015) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]butanoic acid
PubChem CID79580015
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]butanoic acid
SMILESCCC(CN1CC(C)CS1(=O)=O)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-3-8(9(11)12)5-10-4-7(2)6-15(10,13)14/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyYLUQHJXMAFAKEQ-UHFFFAOYSA-N
XLogP0.38
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)pentan-2-ol
CID 107155525
2-[(3-ethylazetidin-1-yl)methyl]butanoic acid
CID 79694603
2-[(1,1-dioxo-1,4-thiazin-4-yl)methyl]butanoic acid
CID 22910232
4-methyl-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)pentanoic acid
CID 79579929
2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanenitrile
CID 79580018
2-hex-5-ynyl-4-methyl-1,2-thiazolidine 1,1-dioxide
CID 106209078
1-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexan-1-ol
CID 104549905
2-ethylhexanoic acid;hexadecane
CID 174408772
2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylsulfonylbutanoic acid
CID 79580426
CID 123134376
CID 123134376
ethane;2-ethylbutanoic acid
CID 142229949
CID 87086045
CID 87086045

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]butanoic acid?
The IUPAC name of 2-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]butanoic acid (CID 79580015) is 2-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]butanoic acid.
What is the SMILES notation for 2-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]butanoic acid?
The canonical SMILES for 2-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]butanoic acid is CCC(CN1CC(C)CS1(=O)=O)C(=O)O.
What is the InChIKey of 2-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]butanoic acid?
The InChIKey is YLUQHJXMAFAKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-3-8(9(11)12)5-10-4-7(2)6-15(10,13)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)methyl]butanoic acid?
2-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]butanoic acid has a molecular weight of 235.30 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]butanoic acid is sourced from PubChem (CID 79580015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).