[1-(2-hydroxyethylamino)-1-oxopropan-2-yl] ethanedithioate

C7H13NO2S2 — CID 21137943

IUPAC[1-(2-hydroxyethylamino)-1-oxopropan-2-yl] ethanedithioate
SMILESCC(=S)SC(C)C(=O)NCCO
InChIInChI=1S/C7H13NO2S2/c1-5(12-6(2)11)7(10)8-3-4-9/h5,9H,3-4H2,1-2H3,(H,8,10)
InChIKeySVTIQUOHVOIJJV-UHFFFAOYSA-N
MW207.32 g/mol
LogP0.56
Rot. Bonds4

About [1-(2-hydroxyethylamino)-1-oxopropan-2-yl] ethanedithioate

[1-(2-hydroxyethylamino)-1-oxopropan-2-yl] ethanedithioate (PubChem CID 21137943) has the molecular formula C7H13NO2S2 and a molecular weight of 207.32 g/mol. Its IUPAC name is [1-(2-hydroxyethylamino)-1-oxopropan-2-yl] ethanedithioate.

Molecular Properties

Compound Name[1-(2-hydroxyethylamino)-1-oxopropan-2-yl] ethanedithioate
PubChem CID21137943
Molecular FormulaC7H13NO2S2
Molecular Weight207.32 g/mol
Exact Mass207.04
IUPAC Name[1-(2-hydroxyethylamino)-1-oxopropan-2-yl] ethanedithioate
SMILESCC(=S)SC(C)C(=O)NCCO
InChIInChI=1S/C7H13NO2S2/c1-5(12-6(2)11)7(10)8-3-4-9/h5,9H,3-4H2,1-2H3,(H,8,10)
InChIKeySVTIQUOHVOIJJV-UHFFFAOYSA-N
XLogP0.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [1-(2-hydroxyethylamino)-1-oxopropan-2-yl] ethanedithioate?
The IUPAC name of [1-(2-hydroxyethylamino)-1-oxopropan-2-yl] ethanedithioate (CID 21137943) is [1-(2-hydroxyethylamino)-1-oxopropan-2-yl] ethanedithioate.
What is the SMILES notation for [1-(2-hydroxyethylamino)-1-oxopropan-2-yl] ethanedithioate?
The canonical SMILES for [1-(2-hydroxyethylamino)-1-oxopropan-2-yl] ethanedithioate is CC(=S)SC(C)C(=O)NCCO.
What is the InChIKey of [1-(2-hydroxyethylamino)-1-oxopropan-2-yl] ethanedithioate?
The InChIKey is SVTIQUOHVOIJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S2/c1-5(12-6(2)11)7(10)8-3-4-9/h5,9H,3-4H2,1-2H3,(H,8,10).
What are the key properties of [1-(2-hydroxyethylamino)-1-oxopropan-2-yl] ethanedithioate?
[1-(2-hydroxyethylamino)-1-oxopropan-2-yl] ethanedithioate has a molecular weight of 207.32 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-hydroxyethylamino)-1-oxopropan-2-yl] ethanedithioate is sourced from PubChem (CID 21137943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).