S-(2-acetamidoethyl) hexadecanethioate

C20H39NO2S — CID 3378216

IUPACS-(2-acetamidoethyl) hexadecanethioate
SMILESCCCCCCCCCCCCCCCC(=O)SCCNC(C)=O
InChIInChI=1S/C20H39NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-17-21-19(2)22/h3-18H2,1-2H3,(H,21,22)
InChIKeyGDVZALUOXPTSHD-UHFFFAOYSA-N
MW357.60 g/mol
LogP5.86
Rot. Bonds17

About S-(2-acetamidoethyl) hexadecanethioate

S-(2-acetamidoethyl) hexadecanethioate (PubChem CID 3378216) has the molecular formula C20H39NO2S and a molecular weight of 357.60 g/mol. Its IUPAC name is S-(2-acetamidoethyl) hexadecanethioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) hexadecanethioate
PubChem CID3378216
Molecular FormulaC20H39NO2S
Molecular Weight357.60 g/mol
Exact Mass357.27
IUPAC NameS-(2-acetamidoethyl) hexadecanethioate
SMILESCCCCCCCCCCCCCCCC(=O)SCCNC(C)=O
InChIInChI=1S/C20H39NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-17-21-19(2)22/h3-18H2,1-2H3,(H,21,22)
InChIKeyGDVZALUOXPTSHD-UHFFFAOYSA-N
XLogP5.86
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.60
LogP ≤ 55.86
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 S-(2-acetamidoethyl) hexadecanethioate?
The IUPAC name of S-(2-acetamidoethyl) hexadecanethioate (CID 3378216) is S-(2-acetamidoethyl) hexadecanethioate.
What is the SMILES notation for S-(2-acetamidoethyl) hexadecanethioate?
The canonical SMILES for S-(2-acetamidoethyl) hexadecanethioate is CCCCCCCCCCCCCCCC(=O)SCCNC(C)=O.
What is the InChIKey of S-(2-acetamidoethyl) hexadecanethioate?
The InChIKey is GDVZALUOXPTSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-17-21-19(2)22/h3-18H2,1-2H3,(H,21,22).
What are the key properties of S-(2-acetamidoethyl) hexadecanethioate?
S-(2-acetamidoethyl) hexadecanethioate has a molecular weight of 357.60 g/mol, XLogP of 5.86, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) hexadecanethioate is sourced from PubChem (CID 3378216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).