S-(2-amino-2-oxoethyl) ethanethioate

C4H7NO2S — CID 5108277

IUPACS-(2-amino-2-oxoethyl) ethanethioate
SMILESCC(=O)SCC(N)=O
InChIInChI=1S/C4H7NO2S/c1-3(6)8-2-4(5)7/h2H2,1H3,(H2,5,7)
InChIKeyKQJWTIOZZLQART-UHFFFAOYSA-N
MW133.17 g/mol
LogP-0.25
Rot. Bonds2

About S-(2-amino-2-oxoethyl) ethanethioate

S-(2-amino-2-oxoethyl) ethanethioate (PubChem CID 5108277) has the molecular formula C4H7NO2S and a molecular weight of 133.17 g/mol. Its IUPAC name is S-(2-amino-2-oxoethyl) ethanethioate.

Molecular Properties

Compound NameS-(2-amino-2-oxoethyl) ethanethioate
PubChem CID5108277
Molecular FormulaC4H7NO2S
Molecular Weight133.17 g/mol
Exact Mass133.02
IUPAC NameS-(2-amino-2-oxoethyl) ethanethioate
SMILESCC(=O)SCC(N)=O
InChIInChI=1S/C4H7NO2S/c1-3(6)8-2-4(5)7/h2H2,1H3,(H2,5,7)
InChIKeyKQJWTIOZZLQART-UHFFFAOYSA-N
XLogP-0.25
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.17
LogP ≤ 5-0.25
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-(2-amino-2-oxoethyl) ethanethioate?
The IUPAC name of S-(2-amino-2-oxoethyl) ethanethioate (CID 5108277) is S-(2-amino-2-oxoethyl) ethanethioate.
What is the SMILES notation for S-(2-amino-2-oxoethyl) ethanethioate?
The canonical SMILES for S-(2-amino-2-oxoethyl) ethanethioate is CC(=O)SCC(N)=O.
What is the InChIKey of S-(2-amino-2-oxoethyl) ethanethioate?
The InChIKey is KQJWTIOZZLQART-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2S/c1-3(6)8-2-4(5)7/h2H2,1H3,(H2,5,7).
What are the key properties of S-(2-amino-2-oxoethyl) ethanethioate?
S-(2-amino-2-oxoethyl) ethanethioate has a molecular weight of 133.17 g/mol, XLogP of -0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-amino-2-oxoethyl) ethanethioate is sourced from PubChem (CID 5108277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).