O-(2-aminoethyl) ethanethioate

C4H9NOS — CID 54213374

IUPACO-(2-aminoethyl) ethanethioate
SMILESCC(=S)OCCN
InChIInChI=1S/C4H9NOS/c1-4(7)6-3-2-5/h2-3,5H2,1H3
InChIKeyPXLYHNNSVSMRNY-UHFFFAOYSA-N
MW119.19 g/mol
LogP0.31
Rot. Bonds2

About O-(2-aminoethyl) ethanethioate

O-(2-aminoethyl) ethanethioate (PubChem CID 54213374) has the molecular formula C4H9NOS and a molecular weight of 119.19 g/mol. Its IUPAC name is O-(2-aminoethyl) ethanethioate.

Molecular Properties

Compound NameO-(2-aminoethyl) ethanethioate
PubChem CID54213374
Molecular FormulaC4H9NOS
Molecular Weight119.19 g/mol
Exact Mass119.04
IUPAC NameO-(2-aminoethyl) ethanethioate
SMILESCC(=S)OCCN
InChIInChI=1S/C4H9NOS/c1-4(7)6-3-2-5/h2-3,5H2,1H3
InChIKeyPXLYHNNSVSMRNY-UHFFFAOYSA-N
XLogP0.31
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.19
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(2-aminoethyl) ethanethioate?
The IUPAC name of O-(2-aminoethyl) ethanethioate (CID 54213374) is O-(2-aminoethyl) ethanethioate.
What is the SMILES notation for O-(2-aminoethyl) ethanethioate?
The canonical SMILES for O-(2-aminoethyl) ethanethioate is CC(=S)OCCN.
What is the InChIKey of O-(2-aminoethyl) ethanethioate?
The InChIKey is PXLYHNNSVSMRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NOS/c1-4(7)6-3-2-5/h2-3,5H2,1H3.
What are the key properties of O-(2-aminoethyl) ethanethioate?
O-(2-aminoethyl) ethanethioate has a molecular weight of 119.19 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-aminoethyl) ethanethioate is sourced from PubChem (CID 54213374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).