2-heptylsulfinyl-N-(2-oxooxolan-3-yl)acetamide

C13H23NO4S — CID 72776043

IUPAC2-heptylsulfinyl-N-(2-oxooxolan-3-yl)acetamide
SMILESCCCCCCCS(=O)CC(=O)NC1CCOC1=O
InChIInChI=1S/C13H23NO4S/c1-2-3-4-5-6-9-19(17)10-12(15)14-11-7-8-18-13(11)16/h11H,2-10H2,1H3,(H,14,15)
InChIKeyICEWDCUQBVEEIK-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.14
Rot. Bonds9

About 2-heptylsulfinyl-N-(2-oxooxolan-3-yl)acetamide

2-heptylsulfinyl-N-(2-oxooxolan-3-yl)acetamide (PubChem CID 72776043) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-heptylsulfinyl-N-(2-oxooxolan-3-yl)acetamide.

Molecular Properties

Compound Name2-heptylsulfinyl-N-(2-oxooxolan-3-yl)acetamide
PubChem CID72776043
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name2-heptylsulfinyl-N-(2-oxooxolan-3-yl)acetamide
SMILESCCCCCCCS(=O)CC(=O)NC1CCOC1=O
InChIInChI=1S/C13H23NO4S/c1-2-3-4-5-6-9-19(17)10-12(15)14-11-7-8-18-13(11)16/h11H,2-10H2,1H3,(H,14,15)
InChIKeyICEWDCUQBVEEIK-UHFFFAOYSA-N
XLogP1.14
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-heptylsulfinyl-N-(2-oxooxolan-3-yl)acetamide?
The IUPAC name of 2-heptylsulfinyl-N-(2-oxooxolan-3-yl)acetamide (CID 72776043) is 2-heptylsulfinyl-N-(2-oxooxolan-3-yl)acetamide.
What is the SMILES notation for 2-heptylsulfinyl-N-(2-oxooxolan-3-yl)acetamide?
The canonical SMILES for 2-heptylsulfinyl-N-(2-oxooxolan-3-yl)acetamide is CCCCCCCS(=O)CC(=O)NC1CCOC1=O.
What is the InChIKey of 2-heptylsulfinyl-N-(2-oxooxolan-3-yl)acetamide?
The InChIKey is ICEWDCUQBVEEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-2-3-4-5-6-9-19(17)10-12(15)14-11-7-8-18-13(11)16/h11H,2-10H2,1H3,(H,14,15).
What are the key properties of 2-heptylsulfinyl-N-(2-oxooxolan-3-yl)acetamide?
2-heptylsulfinyl-N-(2-oxooxolan-3-yl)acetamide has a molecular weight of 289.40 g/mol, XLogP of 1.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptylsulfinyl-N-(2-oxooxolan-3-yl)acetamide is sourced from PubChem (CID 72776043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).