3-oxo-N-[(3S)-2-oxothiolan-3-yl]octanamide

C12H19NO3S — CID 53484106

IUPAC3-oxo-N-[(3S)-2-oxothiolan-3-yl]octanamide
SMILESCCCCCC(=O)CC(=O)N[C@H]1CCSC1=O
InChIInChI=1S/C12H19NO3S/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15)/t10-/m0/s1
InChIKeyJNXSGGJSWVMKAD-JTQLQIEISA-N
MW257.35 g/mol
LogP1.67
Rot. Bonds7

About 3-oxo-N-[(3S)-2-oxothiolan-3-yl]octanamide

3-oxo-N-[(3S)-2-oxothiolan-3-yl]octanamide (PubChem CID 53484106) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 3-oxo-N-[(3S)-2-oxothiolan-3-yl]octanamide.

Molecular Properties

Compound Name3-oxo-N-[(3S)-2-oxothiolan-3-yl]octanamide
PubChem CID53484106
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name3-oxo-N-[(3S)-2-oxothiolan-3-yl]octanamide
SMILESCCCCCC(=O)CC(=O)N[C@H]1CCSC1=O
InChIInChI=1S/C12H19NO3S/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15)/t10-/m0/s1
InChIKeyJNXSGGJSWVMKAD-JTQLQIEISA-N
XLogP1.67
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[(3S)-2-oxothiolan-3-yl]octanamide?
The IUPAC name of 3-oxo-N-[(3S)-2-oxothiolan-3-yl]octanamide (CID 53484106) is 3-oxo-N-[(3S)-2-oxothiolan-3-yl]octanamide.
What is the SMILES notation for 3-oxo-N-[(3S)-2-oxothiolan-3-yl]octanamide?
The canonical SMILES for 3-oxo-N-[(3S)-2-oxothiolan-3-yl]octanamide is CCCCCC(=O)CC(=O)N[C@H]1CCSC1=O.
What is the InChIKey of 3-oxo-N-[(3S)-2-oxothiolan-3-yl]octanamide?
The InChIKey is JNXSGGJSWVMKAD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19NO3S/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15)/t10-/m0/s1.
What are the key properties of 3-oxo-N-[(3S)-2-oxothiolan-3-yl]octanamide?
3-oxo-N-[(3S)-2-oxothiolan-3-yl]octanamide has a molecular weight of 257.35 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-[(3S)-2-oxothiolan-3-yl]octanamide is sourced from PubChem (CID 53484106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).