ethyl 1,1-dioxo-4-(propan-2-ylamino)thiane-4-carboxylate

C11H21NO4S — CID 54981302

IUPACethyl 1,1-dioxo-4-(propan-2-ylamino)thiane-4-carboxylate
SMILESCCOC(=O)C1(NC(C)C)CCS(=O)(=O)CC1
InChIInChI=1S/C11H21NO4S/c1-4-16-10(13)11(12-9(2)3)5-7-17(14,15)8-6-11/h9,12H,4-8H2,1-3H3
InChIKeyYRNBUKWXFQCECQ-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.49
Rot. Bonds4

About ethyl 1,1-dioxo-4-(propan-2-ylamino)thiane-4-carboxylate

ethyl 1,1-dioxo-4-(propan-2-ylamino)thiane-4-carboxylate (PubChem CID 54981302) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is ethyl 1,1-dioxo-4-(propan-2-ylamino)thiane-4-carboxylate.

Molecular Properties

Compound Nameethyl 1,1-dioxo-4-(propan-2-ylamino)thiane-4-carboxylate
PubChem CID54981302
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Nameethyl 1,1-dioxo-4-(propan-2-ylamino)thiane-4-carboxylate
SMILESCCOC(=O)C1(NC(C)C)CCS(=O)(=O)CC1
InChIInChI=1S/C11H21NO4S/c1-4-16-10(13)11(12-9(2)3)5-7-17(14,15)8-6-11/h9,12H,4-8H2,1-3H3
InChIKeyYRNBUKWXFQCECQ-UHFFFAOYSA-N
XLogP0.49
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1,1-dioxo-4-(propan-2-ylamino)thiane-4-carboxylate 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 ethyl 1,1-dioxo-4-(propan-2-ylamino)thiane-4-carboxylate?
The IUPAC name of ethyl 1,1-dioxo-4-(propan-2-ylamino)thiane-4-carboxylate (CID 54981302) is ethyl 1,1-dioxo-4-(propan-2-ylamino)thiane-4-carboxylate.
What is the SMILES notation for ethyl 1,1-dioxo-4-(propan-2-ylamino)thiane-4-carboxylate?
The canonical SMILES for ethyl 1,1-dioxo-4-(propan-2-ylamino)thiane-4-carboxylate is CCOC(=O)C1(NC(C)C)CCS(=O)(=O)CC1.
What is the InChIKey of ethyl 1,1-dioxo-4-(propan-2-ylamino)thiane-4-carboxylate?
The InChIKey is YRNBUKWXFQCECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-4-16-10(13)11(12-9(2)3)5-7-17(14,15)8-6-11/h9,12H,4-8H2,1-3H3.
What are the key properties of ethyl 1,1-dioxo-4-(propan-2-ylamino)thiane-4-carboxylate?
ethyl 1,1-dioxo-4-(propan-2-ylamino)thiane-4-carboxylate has a molecular weight of 263.36 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,1-dioxo-4-(propan-2-ylamino)thiane-4-carboxylate is sourced from PubChem (CID 54981302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).