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

C16H29NO2S — CID 50991458

IUPACN-[(3S)-2-oxothiolan-3-yl]dodecanamide
SMILESCCCCCCCCCCCC(=O)N[C@H]1CCSC1=O
InChIInChI=1S/C16H29NO2S/c1-2-3-4-5-6-7-8-9-10-11-15(18)17-14-12-13-20-16(14)19/h14H,2-13H2,1H3,(H,17,18)/t14-/m0/s1
InChIKeyYYLFSIAHXSJQKX-AWEZNQCLSA-N
MW299.48 g/mol
LogP4.06
Rot. Bonds11

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

N-[(3S)-2-oxothiolan-3-yl]dodecanamide (PubChem CID 50991458) has the molecular formula C16H29NO2S and a molecular weight of 299.48 g/mol. Its IUPAC name is N-[(3S)-2-oxothiolan-3-yl]dodecanamide.

Molecular Properties

Compound NameN-[(3S)-2-oxothiolan-3-yl]dodecanamide
PubChem CID50991458
Molecular FormulaC16H29NO2S
Molecular Weight299.48 g/mol
Exact Mass299.19
IUPAC NameN-[(3S)-2-oxothiolan-3-yl]dodecanamide
SMILESCCCCCCCCCCCC(=O)N[C@H]1CCSC1=O
InChIInChI=1S/C16H29NO2S/c1-2-3-4-5-6-7-8-9-10-11-15(18)17-14-12-13-20-16(14)19/h14H,2-13H2,1H3,(H,17,18)/t14-/m0/s1
InChIKeyYYLFSIAHXSJQKX-AWEZNQCLSA-N
XLogP4.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.48
LogP ≤ 54.06
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'}

Analyze N-[(3S)-2-oxothiolan-3-yl]dodecanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-oxothiolan-3-yl]dodecanamide?
The IUPAC name of N-[(3S)-2-oxothiolan-3-yl]dodecanamide (CID 50991458) is N-[(3S)-2-oxothiolan-3-yl]dodecanamide.
What is the SMILES notation for N-[(3S)-2-oxothiolan-3-yl]dodecanamide?
The canonical SMILES for N-[(3S)-2-oxothiolan-3-yl]dodecanamide is CCCCCCCCCCCC(=O)N[C@H]1CCSC1=O.
What is the InChIKey of N-[(3S)-2-oxothiolan-3-yl]dodecanamide?
The InChIKey is YYLFSIAHXSJQKX-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H29NO2S/c1-2-3-4-5-6-7-8-9-10-11-15(18)17-14-12-13-20-16(14)19/h14H,2-13H2,1H3,(H,17,18)/t14-/m0/s1.
What are the key properties of N-[(3S)-2-oxothiolan-3-yl]dodecanamide?
N-[(3S)-2-oxothiolan-3-yl]dodecanamide has a molecular weight of 299.48 g/mol, XLogP of 4.06, 11 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]dodecanamide is sourced from PubChem (CID 50991458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).