S-ethyl 16-oxohexadecanethioate

C18H34O2S — CID 102082817

IUPACS-ethyl 16-oxohexadecanethioate
SMILESCCSC(=O)CCCCCCCCCCCCCCC=O
InChIInChI=1S/C18H34O2S/c1-2-21-18(20)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19/h17H,2-16H2,1H3
InChIKeyWGYNPKRZQOOCGG-UHFFFAOYSA-N
MW314.54 g/mol
LogP5.93
Rot. Bonds16

About S-ethyl 16-oxohexadecanethioate

S-ethyl 16-oxohexadecanethioate (PubChem CID 102082817) has the molecular formula C18H34O2S and a molecular weight of 314.54 g/mol. Its IUPAC name is S-ethyl 16-oxohexadecanethioate.

Molecular Properties

Compound NameS-ethyl 16-oxohexadecanethioate
PubChem CID102082817
Molecular FormulaC18H34O2S
Molecular Weight314.54 g/mol
Exact Mass314.23
IUPAC NameS-ethyl 16-oxohexadecanethioate
SMILESCCSC(=O)CCCCCCCCCCCCCCC=O
InChIInChI=1S/C18H34O2S/c1-2-21-18(20)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19/h17H,2-16H2,1H3
InChIKeyWGYNPKRZQOOCGG-UHFFFAOYSA-N
XLogP5.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.54
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-oxodecanal
CID 118225653
9-oxotetradecanal
CID 13272684
19-oxodocosanal
CID 54396259
N,N-diethyl-10-oxodecanamide
CID 130369072
17-oxoheptadecanamide
CID 54112129
12-oxododecanamide
CID 54019408
N-methyl-18-oxooctadecanamide
CID 145081820
S-ethyl 17-trichlorosilylheptadecanethioate
CID 102532226
2-oxododecanedial
CID 175394430
18-oxooctadecanoyl iodide
CID 88943662
11-oxoundecanoyl chloride
CID 56995388
9-oxononanoate
CID 21270557

Frequently Asked Questions

What is the IUPAC name of S-ethyl 16-oxohexadecanethioate?
The IUPAC name of S-ethyl 16-oxohexadecanethioate (CID 102082817) is S-ethyl 16-oxohexadecanethioate.
What is the SMILES notation for S-ethyl 16-oxohexadecanethioate?
The canonical SMILES for S-ethyl 16-oxohexadecanethioate is CCSC(=O)CCCCCCCCCCCCCCC=O.
What is the InChIKey of S-ethyl 16-oxohexadecanethioate?
The InChIKey is WGYNPKRZQOOCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2S/c1-2-21-18(20)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19/h17H,2-16H2,1H3.
What are the key properties of S-ethyl 16-oxohexadecanethioate?
S-ethyl 16-oxohexadecanethioate has a molecular weight of 314.54 g/mol, XLogP of 5.93, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 16-oxohexadecanethioate is sourced from PubChem (CID 102082817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).