S-(2-amino-2-iminoethyl) ethanethioate

C4H8N2OS — CID 163906156

IUPACS-(2-amino-2-iminoethyl) ethanethioate
SMILES[H]/N=C(\N)CSC(C)=O
InChIInChI=1S/C4H8N2OS/c1-3(7)8-2-4(5)6/h2H2,1H3,(H3,5,6)
InChIKeyQOBPCLWCWPVKHG-UHFFFAOYSA-N
MW132.19 g/mol
LogP0.20
Rot. Bonds2

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

S-(2-amino-2-iminoethyl) ethanethioate (PubChem CID 163906156) has the molecular formula C4H8N2OS and a molecular weight of 132.19 g/mol. Its IUPAC name is S-(2-amino-2-iminoethyl) ethanethioate.

Molecular Properties

Compound NameS-(2-amino-2-iminoethyl) ethanethioate
PubChem CID163906156
Molecular FormulaC4H8N2OS
Molecular Weight132.19 g/mol
Exact Mass132.04
IUPAC NameS-(2-amino-2-iminoethyl) ethanethioate
SMILES[H]/N=C(\N)CSC(C)=O
InChIInChI=1S/C4H8N2OS/c1-3(7)8-2-4(5)6/h2H2,1H3,(H3,5,6)
InChIKeyQOBPCLWCWPVKHG-UHFFFAOYSA-N
XLogP0.20
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.19
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(2-amino-2-iminoethyl) ethanethioate?
The IUPAC name of S-(2-amino-2-iminoethyl) ethanethioate (CID 163906156) is S-(2-amino-2-iminoethyl) ethanethioate.
What is the SMILES notation for S-(2-amino-2-iminoethyl) ethanethioate?
The canonical SMILES for S-(2-amino-2-iminoethyl) ethanethioate is [H]/N=C(\N)CSC(C)=O.
What is the InChIKey of S-(2-amino-2-iminoethyl) ethanethioate?
The InChIKey is QOBPCLWCWPVKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2OS/c1-3(7)8-2-4(5)6/h2H2,1H3,(H3,5,6).
What are the key properties of S-(2-amino-2-iminoethyl) ethanethioate?
S-(2-amino-2-iminoethyl) ethanethioate has a molecular weight of 132.19 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-amino-2-iminoethyl) ethanethioate is sourced from PubChem (CID 163906156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).