[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]azanium chloride

C5H12ClNO2S — CID 13358

IUPAC[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]azanium chloride
SMILESCCOC(=O)[C@@H]([NH3+])CS.[Cl-]
InChIInChI=1S/C5H11NO2S.ClH/c1-2-8-5(7)4(6)3-9;/h4,9H,2-3,6H2,1H3;1H/t4-;/m0./s1
InChIKeyJFKJWWJOCJHMGV-WCCKRBBISA-N
MW185.68 g/mol
LogP-3.91
Rot. Bonds3

About [(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]azanium chloride

[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]azanium chloride (PubChem CID 13358) has the molecular formula C5H12ClNO2S and a molecular weight of 185.68 g/mol. Its IUPAC name is [(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]azanium chloride
PubChem CID13358
Molecular FormulaC5H12ClNO2S
Molecular Weight185.68 g/mol
Exact Mass185.03
IUPAC Name[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]azanium chloride
SMILESCCOC(=O)[C@@H]([NH3+])CS.[Cl-]
InChIInChI=1S/C5H11NO2S.ClH/c1-2-8-5(7)4(6)3-9;/h4,9H,2-3,6H2,1H3;1H/t4-;/m0./s1
InChIKeyJFKJWWJOCJHMGV-WCCKRBBISA-N
XLogP-3.91
TPSA53.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.68
LogP ≤ 5-3.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]azanium chloride?
The IUPAC name of [(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]azanium chloride (CID 13358) is [(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]azanium chloride.
What is the SMILES notation for [(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]azanium chloride?
The canonical SMILES for [(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]azanium chloride is CCOC(=O)[C@@H]([NH3+])CS.[Cl-].
What is the InChIKey of [(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]azanium chloride?
The InChIKey is JFKJWWJOCJHMGV-WCCKRBBISA-N. The full InChI is InChI=1S/C5H11NO2S.ClH/c1-2-8-5(7)4(6)3-9;/h4,9H,2-3,6H2,1H3;1H/t4-;/m0./s1.
What are the key properties of [(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]azanium chloride?
[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]azanium chloride has a molecular weight of 185.68 g/mol, XLogP of -3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]azanium chloride is sourced from PubChem (CID 13358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).