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

C8H11NO5S — CID 79875625

IUPAC1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(=O)N(C2(C(=O)O)CC2)S1(=O)=O
InChIInChI=1S/C8H11NO5S/c1-7(2)5(10)9(15(7,13)14)8(3-4-8)6(11)12/h3-4H2,1-2H3,(H,11,12)
InChIKeyHYTSPLFFUKHNOY-UHFFFAOYSA-N
MW233.24 g/mol
LogP-0.45
Rot. Bonds2

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

1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclopropane-1-carboxylic acid (PubChem CID 79875625) has the molecular formula C8H11NO5S and a molecular weight of 233.24 g/mol. Its IUPAC name is 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclopropane-1-carboxylic acid
PubChem CID79875625
Molecular FormulaC8H11NO5S
Molecular Weight233.24 g/mol
Exact Mass233.04
IUPAC Name1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(=O)N(C2(C(=O)O)CC2)S1(=O)=O
InChIInChI=1S/C8H11NO5S/c1-7(2)5(10)9(15(7,13)14)8(3-4-8)6(11)12/h3-4H2,1-2H3,(H,11,12)
InChIKeyHYTSPLFFUKHNOY-UHFFFAOYSA-N
XLogP-0.45
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclopropane-1-carboxylic acid (CID 79875625) is 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclopropane-1-carboxylic acid is CC1(C)C(=O)N(C2(C(=O)O)CC2)S1(=O)=O.
What is the InChIKey of 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclopropane-1-carboxylic acid?
The InChIKey is HYTSPLFFUKHNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO5S/c1-7(2)5(10)9(15(7,13)14)8(3-4-8)6(11)12/h3-4H2,1-2H3,(H,11,12).
What are the key properties of 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclopropane-1-carboxylic acid?
1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclopropane-1-carboxylic acid has a molecular weight of 233.24 g/mol, XLogP of -0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 79875625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).