N-[(3-methoxythiolan-3-yl)methyl]-N'-propan-2-yloxamide

C11H20N2O3S — CID 90584427

IUPACN-[(3-methoxythiolan-3-yl)methyl]-N'-propan-2-yloxamide
SMILESCOC1(CNC(=O)C(=O)NC(C)C)CCSC1
InChIInChI=1S/C11H20N2O3S/c1-8(2)13-10(15)9(14)12-6-11(16-3)4-5-17-7-11/h8H,4-7H2,1-3H3,(H,12,14)(H,13,15)
InChIKeyBLWPBZVIMAEWBJ-UHFFFAOYSA-N
MW260.36 g/mol
LogP0.15
Rot. Bonds4

About N-[(3-methoxythiolan-3-yl)methyl]-N'-propan-2-yloxamide

N-[(3-methoxythiolan-3-yl)methyl]-N'-propan-2-yloxamide (PubChem CID 90584427) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is N-[(3-methoxythiolan-3-yl)methyl]-N'-propan-2-yloxamide.

Molecular Properties

Compound NameN-[(3-methoxythiolan-3-yl)methyl]-N'-propan-2-yloxamide
PubChem CID90584427
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC NameN-[(3-methoxythiolan-3-yl)methyl]-N'-propan-2-yloxamide
SMILESCOC1(CNC(=O)C(=O)NC(C)C)CCSC1
InChIInChI=1S/C11H20N2O3S/c1-8(2)13-10(15)9(14)12-6-11(16-3)4-5-17-7-11/h8H,4-7H2,1-3H3,(H,12,14)(H,13,15)
InChIKeyBLWPBZVIMAEWBJ-UHFFFAOYSA-N
XLogP0.15
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.15
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'-propan-2-yloxamide?
The IUPAC name of N-[(3-methoxythiolan-3-yl)methyl]-N'-propan-2-yloxamide (CID 90584427) is N-[(3-methoxythiolan-3-yl)methyl]-N'-propan-2-yloxamide.
What is the SMILES notation for N-[(3-methoxythiolan-3-yl)methyl]-N'-propan-2-yloxamide?
The canonical SMILES for N-[(3-methoxythiolan-3-yl)methyl]-N'-propan-2-yloxamide is COC1(CNC(=O)C(=O)NC(C)C)CCSC1.
What is the InChIKey of N-[(3-methoxythiolan-3-yl)methyl]-N'-propan-2-yloxamide?
The InChIKey is BLWPBZVIMAEWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-8(2)13-10(15)9(14)12-6-11(16-3)4-5-17-7-11/h8H,4-7H2,1-3H3,(H,12,14)(H,13,15).
What are the key properties of N-[(3-methoxythiolan-3-yl)methyl]-N'-propan-2-yloxamide?
N-[(3-methoxythiolan-3-yl)methyl]-N'-propan-2-yloxamide has a molecular weight of 260.36 g/mol, XLogP of 0.15, 4 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'-propan-2-yloxamide is sourced from PubChem (CID 90584427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).