2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanedioic acid

C9H13NO7S — CID 79876476

IUPAC2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanedioic acid
SMILESCC1(C)C(=O)N(C(CCC(=O)O)C(=O)O)S1(=O)=O
InChIInChI=1S/C9H13NO7S/c1-9(2)8(15)10(18(9,16)17)5(7(13)14)3-4-6(11)12/h5H,3-4H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyYQTQNSJGVUTYKJ-UHFFFAOYSA-N
MW279.27 g/mol
LogP-0.75
Rot. Bonds5

About 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanedioic acid

2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanedioic acid (PubChem CID 79876476) has the molecular formula C9H13NO7S and a molecular weight of 279.27 g/mol. Its IUPAC name is 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanedioic acid.

Molecular Properties

Compound Name2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanedioic acid
PubChem CID79876476
Molecular FormulaC9H13NO7S
Molecular Weight279.27 g/mol
Exact Mass279.04
IUPAC Name2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanedioic acid
SMILESCC1(C)C(=O)N(C(CCC(=O)O)C(=O)O)S1(=O)=O
InChIInChI=1S/C9H13NO7S/c1-9(2)8(15)10(18(9,16)17)5(7(13)14)3-4-6(11)12/h5H,3-4H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyYQTQNSJGVUTYKJ-UHFFFAOYSA-N
XLogP-0.75
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanedioic acid?
The IUPAC name of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanedioic acid (CID 79876476) is 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanedioic acid.
What is the SMILES notation for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanedioic acid?
The canonical SMILES for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanedioic acid is CC1(C)C(=O)N(C(CCC(=O)O)C(=O)O)S1(=O)=O.
What is the InChIKey of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanedioic acid?
The InChIKey is YQTQNSJGVUTYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO7S/c1-9(2)8(15)10(18(9,16)17)5(7(13)14)3-4-6(11)12/h5H,3-4H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanedioic acid?
2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanedioic acid has a molecular weight of 279.27 g/mol, XLogP of -0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanedioic acid is sourced from PubChem (CID 79876476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).