S-[[(2-sulfanylacetyl)amino]methyl] ethanethioate

C5H9NO2S2 — CID 12562714

IUPACS-[[(2-sulfanylacetyl)amino]methyl] ethanethioate
SMILESCC(=O)SCNC(=O)CS
InChIInChI=1S/C5H9NO2S2/c1-4(7)10-3-6-5(8)2-9/h9H,2-3H2,1H3,(H,6,8)
InChIKeyHZKBDUBOFRBNSL-UHFFFAOYSA-N
MW179.27 g/mol
LogP0.27
Rot. Bonds3

About S-[[(2-sulfanylacetyl)amino]methyl] ethanethioate

S-[[(2-sulfanylacetyl)amino]methyl] ethanethioate (PubChem CID 12562714) has the molecular formula C5H9NO2S2 and a molecular weight of 179.27 g/mol. Its IUPAC name is S-[[(2-sulfanylacetyl)amino]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[(2-sulfanylacetyl)amino]methyl] ethanethioate
PubChem CID12562714
Molecular FormulaC5H9NO2S2
Molecular Weight179.27 g/mol
Exact Mass179.01
IUPAC NameS-[[(2-sulfanylacetyl)amino]methyl] ethanethioate
SMILESCC(=O)SCNC(=O)CS
InChIInChI=1S/C5H9NO2S2/c1-4(7)10-3-6-5(8)2-9/h9H,2-3H2,1H3,(H,6,8)
InChIKeyHZKBDUBOFRBNSL-UHFFFAOYSA-N
XLogP0.27
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze S-[[(2-sulfanylacetyl)amino]methyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[[(2-sulfanylacetyl)amino]methyl] ethanethioate?
The IUPAC name of S-[[(2-sulfanylacetyl)amino]methyl] ethanethioate (CID 12562714) is S-[[(2-sulfanylacetyl)amino]methyl] ethanethioate.
What is the SMILES notation for S-[[(2-sulfanylacetyl)amino]methyl] ethanethioate?
The canonical SMILES for S-[[(2-sulfanylacetyl)amino]methyl] ethanethioate is CC(=O)SCNC(=O)CS.
What is the InChIKey of S-[[(2-sulfanylacetyl)amino]methyl] ethanethioate?
The InChIKey is HZKBDUBOFRBNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2S2/c1-4(7)10-3-6-5(8)2-9/h9H,2-3H2,1H3,(H,6,8).
What are the key properties of S-[[(2-sulfanylacetyl)amino]methyl] ethanethioate?
S-[[(2-sulfanylacetyl)amino]methyl] ethanethioate has a molecular weight of 179.27 g/mol, XLogP of 0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[(2-sulfanylacetyl)amino]methyl] ethanethioate is sourced from PubChem (CID 12562714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).