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

C11H22N2O4S — CID 54981401

IUPACmethyl 4-[2-(dimethylamino)ethylamino]-1,1-dioxothiane-4-carboxylate
SMILESCOC(=O)C1(NCCN(C)C)CCS(=O)(=O)CC1
InChIInChI=1S/C11H22N2O4S/c1-13(2)7-6-12-11(10(14)17-3)4-8-18(15,16)9-5-11/h12H,4-9H2,1-3H3
InChIKeyJWYONVFFLZMTEU-UHFFFAOYSA-N
MW278.37 g/mol
LogP-0.74
Rot. Bonds5

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

methyl 4-[2-(dimethylamino)ethylamino]-1,1-dioxothiane-4-carboxylate (PubChem CID 54981401) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is methyl 4-[2-(dimethylamino)ethylamino]-1,1-dioxothiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(dimethylamino)ethylamino]-1,1-dioxothiane-4-carboxylate
PubChem CID54981401
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Namemethyl 4-[2-(dimethylamino)ethylamino]-1,1-dioxothiane-4-carboxylate
SMILESCOC(=O)C1(NCCN(C)C)CCS(=O)(=O)CC1
InChIInChI=1S/C11H22N2O4S/c1-13(2)7-6-12-11(10(14)17-3)4-8-18(15,16)9-5-11/h12H,4-9H2,1-3H3
InChIKeyJWYONVFFLZMTEU-UHFFFAOYSA-N
XLogP-0.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(dimethylamino)ethylamino]-1,1-dioxothiane-4-carboxylate?
The IUPAC name of methyl 4-[2-(dimethylamino)ethylamino]-1,1-dioxothiane-4-carboxylate (CID 54981401) is methyl 4-[2-(dimethylamino)ethylamino]-1,1-dioxothiane-4-carboxylate.
What is the SMILES notation for methyl 4-[2-(dimethylamino)ethylamino]-1,1-dioxothiane-4-carboxylate?
The canonical SMILES for methyl 4-[2-(dimethylamino)ethylamino]-1,1-dioxothiane-4-carboxylate is COC(=O)C1(NCCN(C)C)CCS(=O)(=O)CC1.
What is the InChIKey of methyl 4-[2-(dimethylamino)ethylamino]-1,1-dioxothiane-4-carboxylate?
The InChIKey is JWYONVFFLZMTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-13(2)7-6-12-11(10(14)17-3)4-8-18(15,16)9-5-11/h12H,4-9H2,1-3H3.
What are the key properties of methyl 4-[2-(dimethylamino)ethylamino]-1,1-dioxothiane-4-carboxylate?
methyl 4-[2-(dimethylamino)ethylamino]-1,1-dioxothiane-4-carboxylate has a molecular weight of 278.37 g/mol, XLogP of -0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(dimethylamino)ethylamino]-1,1-dioxothiane-4-carboxylate is sourced from PubChem (CID 54981401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).