sulfanyl 2-(methylamino)acetate

C3H7NO2S — CID 150047574

IUPACsulfanyl 2-(methylamino)acetate
SMILESCNCC(=O)OS
InChIInChI=1S/C3H7NO2S/c1-4-2-3(5)6-7/h4,7H,2H2,1H3
InChIKeyDKPKNJOYKPNCMU-UHFFFAOYSA-N
MW121.16 g/mol
LogP-0.41
Rot. Bonds2

About sulfanyl 2-(methylamino)acetate

sulfanyl 2-(methylamino)acetate (PubChem CID 150047574) has the molecular formula C3H7NO2S and a molecular weight of 121.16 g/mol. Its IUPAC name is sulfanyl 2-(methylamino)acetate.

Molecular Properties

Compound Namesulfanyl 2-(methylamino)acetate
PubChem CID150047574
Molecular FormulaC3H7NO2S
Molecular Weight121.16 g/mol
Exact Mass121.02
IUPAC Namesulfanyl 2-(methylamino)acetate
SMILESCNCC(=O)OS
InChIInChI=1S/C3H7NO2S/c1-4-2-3(5)6-7/h4,7H,2H2,1H3
InChIKeyDKPKNJOYKPNCMU-UHFFFAOYSA-N
XLogP-0.41
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.16
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sulfanyl 2-(methylamino)acetate?
The IUPAC name of sulfanyl 2-(methylamino)acetate (CID 150047574) is sulfanyl 2-(methylamino)acetate.
What is the SMILES notation for sulfanyl 2-(methylamino)acetate?
The canonical SMILES for sulfanyl 2-(methylamino)acetate is CNCC(=O)OS.
What is the InChIKey of sulfanyl 2-(methylamino)acetate?
The InChIKey is DKPKNJOYKPNCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO2S/c1-4-2-3(5)6-7/h4,7H,2H2,1H3.
What are the key properties of sulfanyl 2-(methylamino)acetate?
sulfanyl 2-(methylamino)acetate has a molecular weight of 121.16 g/mol, XLogP of -0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl 2-(methylamino)acetate is sourced from PubChem (CID 150047574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).