S-ethyl 2-acetamidoethanethioate

C6H11NO2S — CID 15553243

IUPACS-ethyl 2-acetamidoethanethioate
SMILESCCSC(=O)CNC(C)=O
InChIInChI=1S/C6H11NO2S/c1-3-10-6(9)4-7-5(2)8/h3-4H2,1-2H3,(H,7,8)
InChIKeyLLRORYLEZABTBA-UHFFFAOYSA-N
MW161.23 g/mol
LogP0.40
Rot. Bonds3

About S-ethyl 2-acetamidoethanethioate

S-ethyl 2-acetamidoethanethioate (PubChem CID 15553243) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is S-ethyl 2-acetamidoethanethioate.

Molecular Properties

Compound NameS-ethyl 2-acetamidoethanethioate
PubChem CID15553243
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC NameS-ethyl 2-acetamidoethanethioate
SMILESCCSC(=O)CNC(C)=O
InChIInChI=1S/C6H11NO2S/c1-3-10-6(9)4-7-5(2)8/h3-4H2,1-2H3,(H,7,8)
InChIKeyLLRORYLEZABTBA-UHFFFAOYSA-N
XLogP0.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-acetamidoethanethioate?
The IUPAC name of S-ethyl 2-acetamidoethanethioate (CID 15553243) is S-ethyl 2-acetamidoethanethioate.
What is the SMILES notation for S-ethyl 2-acetamidoethanethioate?
The canonical SMILES for S-ethyl 2-acetamidoethanethioate is CCSC(=O)CNC(C)=O.
What is the InChIKey of S-ethyl 2-acetamidoethanethioate?
The InChIKey is LLRORYLEZABTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S/c1-3-10-6(9)4-7-5(2)8/h3-4H2,1-2H3,(H,7,8).
What are the key properties of S-ethyl 2-acetamidoethanethioate?
S-ethyl 2-acetamidoethanethioate has a molecular weight of 161.23 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-acetamidoethanethioate is sourced from PubChem (CID 15553243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).