N'-[(3-methoxythiolan-3-yl)methyl]-N-methyloxamide

C9H16N2O3S — CID 90584422

IUPACN'-[(3-methoxythiolan-3-yl)methyl]-N-methyloxamide
SMILESCNC(=O)C(=O)NCC1(OC)CCSC1
InChIInChI=1S/C9H16N2O3S/c1-10-7(12)8(13)11-5-9(14-2)3-4-15-6-9/h3-6H2,1-2H3,(H,10,12)(H,11,13)
InChIKeyAADTWPNHXSTJQJ-UHFFFAOYSA-N
MW232.30 g/mol
LogP-0.63
Rot. Bonds3

About N'-[(3-methoxythiolan-3-yl)methyl]-N-methyloxamide

N'-[(3-methoxythiolan-3-yl)methyl]-N-methyloxamide (PubChem CID 90584422) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is N'-[(3-methoxythiolan-3-yl)methyl]-N-methyloxamide.

Molecular Properties

Compound NameN'-[(3-methoxythiolan-3-yl)methyl]-N-methyloxamide
PubChem CID90584422
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC NameN'-[(3-methoxythiolan-3-yl)methyl]-N-methyloxamide
SMILESCNC(=O)C(=O)NCC1(OC)CCSC1
InChIInChI=1S/C9H16N2O3S/c1-10-7(12)8(13)11-5-9(14-2)3-4-15-6-9/h3-6H2,1-2H3,(H,10,12)(H,11,13)
InChIKeyAADTWPNHXSTJQJ-UHFFFAOYSA-N
XLogP-0.63
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(3-methoxythiolan-3-yl)methyl]-N-methyloxamide?
The IUPAC name of N'-[(3-methoxythiolan-3-yl)methyl]-N-methyloxamide (CID 90584422) is N'-[(3-methoxythiolan-3-yl)methyl]-N-methyloxamide.
What is the SMILES notation for N'-[(3-methoxythiolan-3-yl)methyl]-N-methyloxamide?
The canonical SMILES for N'-[(3-methoxythiolan-3-yl)methyl]-N-methyloxamide is CNC(=O)C(=O)NCC1(OC)CCSC1.
What is the InChIKey of N'-[(3-methoxythiolan-3-yl)methyl]-N-methyloxamide?
The InChIKey is AADTWPNHXSTJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S/c1-10-7(12)8(13)11-5-9(14-2)3-4-15-6-9/h3-6H2,1-2H3,(H,10,12)(H,11,13).
What are the key properties of N'-[(3-methoxythiolan-3-yl)methyl]-N-methyloxamide?
N'-[(3-methoxythiolan-3-yl)methyl]-N-methyloxamide has a molecular weight of 232.30 g/mol, XLogP of -0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-methoxythiolan-3-yl)methyl]-N-methyloxamide is sourced from PubChem (CID 90584422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).