methyl 4-(methylamino)-1,1-dioxothiane-4-carboxylate

C8H15NO4S — CID 21303796

IUPACmethyl 4-(methylamino)-1,1-dioxothiane-4-carboxylate
SMILESCNC1(C(=O)OC)CCS(=O)(=O)CC1
InChIInChI=1S/C8H15NO4S/c1-9-8(7(10)13-2)3-5-14(11,12)6-4-8/h9H,3-6H2,1-2H3
InChIKeyRVSZZGNUDKEWSV-UHFFFAOYSA-N
MW221.28 g/mol
LogP-0.67
Rot. Bonds2

About methyl 4-(methylamino)-1,1-dioxothiane-4-carboxylate

methyl 4-(methylamino)-1,1-dioxothiane-4-carboxylate (PubChem CID 21303796) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is methyl 4-(methylamino)-1,1-dioxothiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(methylamino)-1,1-dioxothiane-4-carboxylate
PubChem CID21303796
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Namemethyl 4-(methylamino)-1,1-dioxothiane-4-carboxylate
SMILESCNC1(C(=O)OC)CCS(=O)(=O)CC1
InChIInChI=1S/C8H15NO4S/c1-9-8(7(10)13-2)3-5-14(11,12)6-4-8/h9H,3-6H2,1-2H3
InChIKeyRVSZZGNUDKEWSV-UHFFFAOYSA-N
XLogP-0.67
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(methylamino)-1,1-dioxothiane-4-carboxylate?
The IUPAC name of methyl 4-(methylamino)-1,1-dioxothiane-4-carboxylate (CID 21303796) is methyl 4-(methylamino)-1,1-dioxothiane-4-carboxylate.
What is the SMILES notation for methyl 4-(methylamino)-1,1-dioxothiane-4-carboxylate?
The canonical SMILES for methyl 4-(methylamino)-1,1-dioxothiane-4-carboxylate is CNC1(C(=O)OC)CCS(=O)(=O)CC1.
What is the InChIKey of methyl 4-(methylamino)-1,1-dioxothiane-4-carboxylate?
The InChIKey is RVSZZGNUDKEWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-9-8(7(10)13-2)3-5-14(11,12)6-4-8/h9H,3-6H2,1-2H3.
What are the key properties of methyl 4-(methylamino)-1,1-dioxothiane-4-carboxylate?
methyl 4-(methylamino)-1,1-dioxothiane-4-carboxylate has a molecular weight of 221.28 g/mol, XLogP of -0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(methylamino)-1,1-dioxothiane-4-carboxylate is sourced from PubChem (CID 21303796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).