2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-1-(3-methylsulfonylazetidin-1-yl)butan-1-one

C12H22N2O5S2 — CID 139013553

IUPAC2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-1-(3-methylsulfonylazetidin-1-yl)butan-1-one
SMILESCC(C)C(C(=O)N1CC(S(C)(=O)=O)C1)N1CCCS1(=O)=O
InChIInChI=1S/C12H22N2O5S2/c1-9(2)11(14-5-4-6-21(14,18)19)12(15)13-7-10(8-13)20(3,16)17/h9-11H,4-8H2,1-3H3
InChIKeyVAXNKXJHHFCUAG-UHFFFAOYSA-N
MW338.45 g/mol
LogP-0.70
Rot. Bonds4

About 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-1-(3-methylsulfonylazetidin-1-yl)butan-1-one

2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-1-(3-methylsulfonylazetidin-1-yl)butan-1-one (PubChem CID 139013553) has the molecular formula C12H22N2O5S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-1-(3-methylsulfonylazetidin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-1-(3-methylsulfonylazetidin-1-yl)butan-1-one
PubChem CID139013553
Molecular FormulaC12H22N2O5S2
Molecular Weight338.45 g/mol
Exact Mass338.10
IUPAC Name2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-1-(3-methylsulfonylazetidin-1-yl)butan-1-one
SMILESCC(C)C(C(=O)N1CC(S(C)(=O)=O)C1)N1CCCS1(=O)=O
InChIInChI=1S/C12H22N2O5S2/c1-9(2)11(14-5-4-6-21(14,18)19)12(15)13-7-10(8-13)20(3,16)17/h9-11H,4-8H2,1-3H3
InChIKeyVAXNKXJHHFCUAG-UHFFFAOYSA-N
XLogP-0.70
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 5-0.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-1-(3-methylsulfonylazetidin-1-yl)butan-1-one?
The IUPAC name of 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-1-(3-methylsulfonylazetidin-1-yl)butan-1-one (CID 139013553) is 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-1-(3-methylsulfonylazetidin-1-yl)butan-1-one.
What is the SMILES notation for 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-1-(3-methylsulfonylazetidin-1-yl)butan-1-one?
The canonical SMILES for 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-1-(3-methylsulfonylazetidin-1-yl)butan-1-one is CC(C)C(C(=O)N1CC(S(C)(=O)=O)C1)N1CCCS1(=O)=O.
What is the InChIKey of 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-1-(3-methylsulfonylazetidin-1-yl)butan-1-one?
The InChIKey is VAXNKXJHHFCUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S2/c1-9(2)11(14-5-4-6-21(14,18)19)12(15)13-7-10(8-13)20(3,16)17/h9-11H,4-8H2,1-3H3.
What are the key properties of 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-1-(3-methylsulfonylazetidin-1-yl)butan-1-one?
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-1-(3-methylsulfonylazetidin-1-yl)butan-1-one has a molecular weight of 338.45 g/mol, XLogP of -0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-1-(3-methylsulfonylazetidin-1-yl)butan-1-one is sourced from PubChem (CID 139013553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).