2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)-2-methylpropanoic acid

C11H22N2O4S — CID 58737730

IUPAC2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)-2-methylpropanoic acid
SMILESCCCCN1CCN(C(C)(C)C(=O)O)CS1(=O)=O
InChIInChI=1S/C11H22N2O4S/c1-4-5-6-13-8-7-12(9-18(13,16)17)11(2,3)10(14)15/h4-9H2,1-3H3,(H,14,15)
InChIKeyNAJQSZCEUGJGJD-UHFFFAOYSA-N
MW278.37 g/mol
LogP0.55
Rot. Bonds5

About 2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)-2-methylpropanoic acid

2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)-2-methylpropanoic acid (PubChem CID 58737730) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is 2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)-2-methylpropanoic acid
PubChem CID58737730
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)-2-methylpropanoic acid
SMILESCCCCN1CCN(C(C)(C)C(=O)O)CS1(=O)=O
InChIInChI=1S/C11H22N2O4S/c1-4-5-6-13-8-7-12(9-18(13,16)17)11(2,3)10(14)15/h4-9H2,1-3H3,(H,14,15)
InChIKeyNAJQSZCEUGJGJD-UHFFFAOYSA-N
XLogP0.55
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)-2-methylpropanoic acid (CID 58737730) is 2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)-2-methylpropanoic acid is CCCCN1CCN(C(C)(C)C(=O)O)CS1(=O)=O.
What is the InChIKey of 2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)-2-methylpropanoic acid?
The InChIKey is NAJQSZCEUGJGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-4-5-6-13-8-7-12(9-18(13,16)17)11(2,3)10(14)15/h4-9H2,1-3H3,(H,14,15).
What are the key properties of 2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)-2-methylpropanoic acid?
2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)-2-methylpropanoic acid has a molecular weight of 278.37 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)-2-methylpropanoic acid is sourced from PubChem (CID 58737730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).