ethyl 4-[2-(dimethylamino)ethylamino]-1,1-dioxothiane-4-carboxylate

C12H24N2O4S — CID 54981447

IUPACethyl 4-[2-(dimethylamino)ethylamino]-1,1-dioxothiane-4-carboxylate
SMILESCCOC(=O)C1(NCCN(C)C)CCS(=O)(=O)CC1
InChIInChI=1S/C12H24N2O4S/c1-4-18-11(15)12(13-7-8-14(2)3)5-9-19(16,17)10-6-12/h13H,4-10H2,1-3H3
InChIKeyPYNYKMDINUBLMM-UHFFFAOYSA-N
MW292.40 g/mol
LogP-0.35
Rot. Bonds6

About ethyl 4-[2-(dimethylamino)ethylamino]-1,1-dioxothiane-4-carboxylate

ethyl 4-[2-(dimethylamino)ethylamino]-1,1-dioxothiane-4-carboxylate (PubChem CID 54981447) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is ethyl 4-[2-(dimethylamino)ethylamino]-1,1-dioxothiane-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(dimethylamino)ethylamino]-1,1-dioxothiane-4-carboxylate
PubChem CID54981447
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Nameethyl 4-[2-(dimethylamino)ethylamino]-1,1-dioxothiane-4-carboxylate
SMILESCCOC(=O)C1(NCCN(C)C)CCS(=O)(=O)CC1
InChIInChI=1S/C12H24N2O4S/c1-4-18-11(15)12(13-7-8-14(2)3)5-9-19(16,17)10-6-12/h13H,4-10H2,1-3H3
InChIKeyPYNYKMDINUBLMM-UHFFFAOYSA-N
XLogP-0.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-(dimethylamino)ethylamino]-1,1-dioxothiane-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 4-[2-(dimethylamino)ethylamino]-1,1-dioxothiane-4-carboxylate?
The IUPAC name of ethyl 4-[2-(dimethylamino)ethylamino]-1,1-dioxothiane-4-carboxylate (CID 54981447) is ethyl 4-[2-(dimethylamino)ethylamino]-1,1-dioxothiane-4-carboxylate.
What is the SMILES notation for ethyl 4-[2-(dimethylamino)ethylamino]-1,1-dioxothiane-4-carboxylate?
The canonical SMILES for ethyl 4-[2-(dimethylamino)ethylamino]-1,1-dioxothiane-4-carboxylate is CCOC(=O)C1(NCCN(C)C)CCS(=O)(=O)CC1.
What is the InChIKey of ethyl 4-[2-(dimethylamino)ethylamino]-1,1-dioxothiane-4-carboxylate?
The InChIKey is PYNYKMDINUBLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-4-18-11(15)12(13-7-8-14(2)3)5-9-19(16,17)10-6-12/h13H,4-10H2,1-3H3.
What are the key properties of ethyl 4-[2-(dimethylamino)ethylamino]-1,1-dioxothiane-4-carboxylate?
ethyl 4-[2-(dimethylamino)ethylamino]-1,1-dioxothiane-4-carboxylate has a molecular weight of 292.40 g/mol, XLogP of -0.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(dimethylamino)ethylamino]-1,1-dioxothiane-4-carboxylate is sourced from PubChem (CID 54981447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).