3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxan-4-one

C11H19NO4S — CID 103057738

IUPAC3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxan-4-one
SMILESCN(CC1COCCC1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19NO4S/c1-12(10-3-5-17(14,15)8-10)6-9-7-16-4-2-11(9)13/h9-10H,2-8H2,1H3
InChIKeyFQCBVQVXVQUSHT-UHFFFAOYSA-N
MW261.34 g/mol
LogP-0.29
Rot. Bonds3

About 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxan-4-one

3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxan-4-one (PubChem CID 103057738) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxan-4-one.

Molecular Properties

Compound Name3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxan-4-one
PubChem CID103057738
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxan-4-one
SMILESCN(CC1COCCC1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19NO4S/c1-12(10-3-5-17(14,15)8-10)6-9-7-16-4-2-11(9)13/h9-10H,2-8H2,1H3
InChIKeyFQCBVQVXVQUSHT-UHFFFAOYSA-N
XLogP-0.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxan-4-one with MolForge

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Related Compounds

N-(2,3-dihydro-1H-indol-3-ylmethyl)-N-methyl-1,1-dioxothiolan-3-amine
CID 80567207
N-[(2-aminocyclohexyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 55093827
2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]cycloheptan-1-ol
CID 62609025
3-[[butyl(ethyl)amino]methyl]oxan-4-one
CID 103057614
2-[(1,1-dioxothiolan-3-yl)-methylamino]cyclopentan-1-one
CID 43797735
3-[[benzyl(ethyl)amino]methyl]oxan-4-one
CID 103057652
1-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropane-1,3-diamine
CID 62619786
N-(1,1-dioxothiolan-3-yl)-N-methylnitrous amide
CID 25810
3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxolane-3-carboxylic acid
CID 55056654
N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,1-dioxothiolan-3-amine
CID 47145538

Frequently Asked Questions

What is the IUPAC name of 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxan-4-one?
The IUPAC name of 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxan-4-one (CID 103057738) is 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxan-4-one.
What is the SMILES notation for 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxan-4-one?
The canonical SMILES for 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxan-4-one is CN(CC1COCCC1=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxan-4-one?
The InChIKey is FQCBVQVXVQUSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-12(10-3-5-17(14,15)8-10)6-9-7-16-4-2-11(9)13/h9-10H,2-8H2,1H3.
What are the key properties of 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxan-4-one?
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxan-4-one has a molecular weight of 261.34 g/mol, XLogP of -0.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxan-4-one is sourced from PubChem (CID 103057738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).