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

C9H15NO7S2 — CID 79874703

IUPAC2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylsulfonylbutanoic acid
SMILESCC1(C)C(=O)N(C(CCS(C)(=O)=O)C(=O)O)S1(=O)=O
InChIInChI=1S/C9H15NO7S2/c1-9(2)8(13)10(19(9,16)17)6(7(11)12)4-5-18(3,14)15/h6H,4-5H2,1-3H3,(H,11,12)
InChIKeyCBPKTEJUAYKIIH-UHFFFAOYSA-N
MW313.35 g/mol
LogP-1.18
Rot. Bonds5

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

2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylsulfonylbutanoic acid (PubChem CID 79874703) has the molecular formula C9H15NO7S2 and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylsulfonylbutanoic acid
PubChem CID79874703
Molecular FormulaC9H15NO7S2
Molecular Weight313.35 g/mol
Exact Mass313.03
IUPAC Name2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylsulfonylbutanoic acid
SMILESCC1(C)C(=O)N(C(CCS(C)(=O)=O)C(=O)O)S1(=O)=O
InChIInChI=1S/C9H15NO7S2/c1-9(2)8(13)10(19(9,16)17)6(7(11)12)4-5-18(3,14)15/h6H,4-5H2,1-3H3,(H,11,12)
InChIKeyCBPKTEJUAYKIIH-UHFFFAOYSA-N
XLogP-1.18
TPSA125.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylsulfonylbutanoic acid (CID 79874703) is 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylsulfonylbutanoic acid is CC1(C)C(=O)N(C(CCS(C)(=O)=O)C(=O)O)S1(=O)=O.
What is the InChIKey of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylsulfonylbutanoic acid?
The InChIKey is CBPKTEJUAYKIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO7S2/c1-9(2)8(13)10(19(9,16)17)6(7(11)12)4-5-18(3,14)15/h6H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylsulfonylbutanoic acid?
2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylsulfonylbutanoic acid has a molecular weight of 313.35 g/mol, XLogP of -1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 79874703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).