tert-butyl 2-(3-amino-1,1-dioxothian-3-yl)acetate

C11H21NO4S — CID 115049141

IUPACtert-butyl 2-(3-amino-1,1-dioxothian-3-yl)acetate
SMILESCC(C)(C)OC(=O)CC1(N)CCCS(=O)(=O)C1
InChIInChI=1S/C11H21NO4S/c1-10(2,3)16-9(13)7-11(12)5-4-6-17(14,15)8-11/h4-8,12H2,1-3H3
InChIKeyYSDICZOXMAGYKQ-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.62
Rot. Bonds2

About tert-butyl 2-(3-amino-1,1-dioxothian-3-yl)acetate

tert-butyl 2-(3-amino-1,1-dioxothian-3-yl)acetate (PubChem CID 115049141) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is tert-butyl 2-(3-amino-1,1-dioxothian-3-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-amino-1,1-dioxothian-3-yl)acetate
PubChem CID115049141
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Nametert-butyl 2-(3-amino-1,1-dioxothian-3-yl)acetate
SMILESCC(C)(C)OC(=O)CC1(N)CCCS(=O)(=O)C1
InChIInChI=1S/C11H21NO4S/c1-10(2,3)16-9(13)7-11(12)5-4-6-17(14,15)8-11/h4-8,12H2,1-3H3
InChIKeyYSDICZOXMAGYKQ-UHFFFAOYSA-N
XLogP0.62
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-(3-amino-1,1-dioxothian-3-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-amino-1,1-dioxothian-3-yl)acetate?
The IUPAC name of tert-butyl 2-(3-amino-1,1-dioxothian-3-yl)acetate (CID 115049141) is tert-butyl 2-(3-amino-1,1-dioxothian-3-yl)acetate.
What is the SMILES notation for tert-butyl 2-(3-amino-1,1-dioxothian-3-yl)acetate?
The canonical SMILES for tert-butyl 2-(3-amino-1,1-dioxothian-3-yl)acetate is CC(C)(C)OC(=O)CC1(N)CCCS(=O)(=O)C1.
What is the InChIKey of tert-butyl 2-(3-amino-1,1-dioxothian-3-yl)acetate?
The InChIKey is YSDICZOXMAGYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-10(2,3)16-9(13)7-11(12)5-4-6-17(14,15)8-11/h4-8,12H2,1-3H3.
What are the key properties of tert-butyl 2-(3-amino-1,1-dioxothian-3-yl)acetate?
tert-butyl 2-(3-amino-1,1-dioxothian-3-yl)acetate has a molecular weight of 263.36 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-amino-1,1-dioxothian-3-yl)acetate is sourced from PubChem (CID 115049141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).