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

C12H21NO2S — CID 50905017

IUPACN-[(3S)-2-oxothiolan-3-yl]octanamide
SMILESCCCCCCCC(=O)N[C@H]1CCSC1=O
InChIInChI=1S/C12H21NO2S/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyHUVNJHDSZQVSJY-JTQLQIEISA-N
MW243.37 g/mol
LogP2.50
Rot. Bonds7

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

N-[(3S)-2-oxothiolan-3-yl]octanamide (PubChem CID 50905017) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is N-[(3S)-2-oxothiolan-3-yl]octanamide.

Molecular Properties

Compound NameN-[(3S)-2-oxothiolan-3-yl]octanamide
PubChem CID50905017
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC NameN-[(3S)-2-oxothiolan-3-yl]octanamide
SMILESCCCCCCCC(=O)N[C@H]1CCSC1=O
InChIInChI=1S/C12H21NO2S/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyHUVNJHDSZQVSJY-JTQLQIEISA-N
XLogP2.50
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-oxothiolan-3-yl]octanamide?
The IUPAC name of N-[(3S)-2-oxothiolan-3-yl]octanamide (CID 50905017) is N-[(3S)-2-oxothiolan-3-yl]octanamide.
What is the SMILES notation for N-[(3S)-2-oxothiolan-3-yl]octanamide?
The canonical SMILES for N-[(3S)-2-oxothiolan-3-yl]octanamide is CCCCCCCC(=O)N[C@H]1CCSC1=O.
What is the InChIKey of N-[(3S)-2-oxothiolan-3-yl]octanamide?
The InChIKey is HUVNJHDSZQVSJY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21NO2S/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14)/t10-/m0/s1.
What are the key properties of N-[(3S)-2-oxothiolan-3-yl]octanamide?
N-[(3S)-2-oxothiolan-3-yl]octanamide has a molecular weight of 243.37 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2-oxothiolan-3-yl]octanamide is sourced from PubChem (CID 50905017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).