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

C6H9NO5S — CID 79875266

IUPAC2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetic acid
SMILESCC1(C)C(=O)N(CC(=O)O)S1(=O)=O
InChIInChI=1S/C6H9NO5S/c1-6(2)5(10)7(3-4(8)9)13(6,11)12/h3H2,1-2H3,(H,8,9)
InChIKeyAPKMCSBKWXVXCJ-UHFFFAOYSA-N
MW207.21 g/mol
LogP-0.98
Rot. Bonds2

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

2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetic acid (PubChem CID 79875266) has the molecular formula C6H9NO5S and a molecular weight of 207.21 g/mol. Its IUPAC name is 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetic acid
PubChem CID79875266
Molecular FormulaC6H9NO5S
Molecular Weight207.21 g/mol
Exact Mass207.02
IUPAC Name2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetic acid
SMILESCC1(C)C(=O)N(CC(=O)O)S1(=O)=O
InChIInChI=1S/C6H9NO5S/c1-6(2)5(10)7(3-4(8)9)13(6,11)12/h3H2,1-2H3,(H,8,9)
InChIKeyAPKMCSBKWXVXCJ-UHFFFAOYSA-N
XLogP-0.98
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.21
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetic acid?
The IUPAC name of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetic acid (CID 79875266) is 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetic acid.
What is the SMILES notation for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetic acid?
The canonical SMILES for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetic acid is CC1(C)C(=O)N(CC(=O)O)S1(=O)=O.
What is the InChIKey of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetic acid?
The InChIKey is APKMCSBKWXVXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO5S/c1-6(2)5(10)7(3-4(8)9)13(6,11)12/h3H2,1-2H3,(H,8,9).
What are the key properties of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetic acid?
2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetic acid has a molecular weight of 207.21 g/mol, XLogP of -0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)acetic acid is sourced from PubChem (CID 79875266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).