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

C16H27NO3S — CID 10935915

IUPAC3-oxo-N-[(3S)-2-oxothiolan-3-yl]dodecanamide
SMILESCCCCCCCCCC(=O)CC(=O)N[C@H]1CCSC1=O
InChIInChI=1S/C16H27NO3S/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/t14-/m0/s1
InChIKeyDTKPMZLHSRTKNJ-AWEZNQCLSA-N
MW313.46 g/mol
LogP3.23
Rot. Bonds11

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

3-oxo-N-[(3S)-2-oxothiolan-3-yl]dodecanamide (PubChem CID 10935915) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 3-oxo-N-[(3S)-2-oxothiolan-3-yl]dodecanamide.

Molecular Properties

Compound Name3-oxo-N-[(3S)-2-oxothiolan-3-yl]dodecanamide
PubChem CID10935915
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name3-oxo-N-[(3S)-2-oxothiolan-3-yl]dodecanamide
SMILESCCCCCCCCCC(=O)CC(=O)N[C@H]1CCSC1=O
InChIInChI=1S/C16H27NO3S/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/t14-/m0/s1
InChIKeyDTKPMZLHSRTKNJ-AWEZNQCLSA-N
XLogP3.23
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 53.23
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]dodecanamide?
The IUPAC name of 3-oxo-N-[(3S)-2-oxothiolan-3-yl]dodecanamide (CID 10935915) is 3-oxo-N-[(3S)-2-oxothiolan-3-yl]dodecanamide.
What is the SMILES notation for 3-oxo-N-[(3S)-2-oxothiolan-3-yl]dodecanamide?
The canonical SMILES for 3-oxo-N-[(3S)-2-oxothiolan-3-yl]dodecanamide is CCCCCCCCCC(=O)CC(=O)N[C@H]1CCSC1=O.
What is the InChIKey of 3-oxo-N-[(3S)-2-oxothiolan-3-yl]dodecanamide?
The InChIKey is DTKPMZLHSRTKNJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/t14-/m0/s1.
What are the key properties of 3-oxo-N-[(3S)-2-oxothiolan-3-yl]dodecanamide?
3-oxo-N-[(3S)-2-oxothiolan-3-yl]dodecanamide has a molecular weight of 313.46 g/mol, XLogP of 3.23, 11 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]dodecanamide is sourced from PubChem (CID 10935915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).