ethyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride

C5H12ClNO2S — CID 2723617

IUPACethyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride
SMILESCCOC(=O)[C@@H](N)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
LogP0.23
Rot. Bonds3

About ethyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride

ethyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride (PubChem CID 2723617) has the molecular formula C5H12ClNO2S and a molecular weight of 185.68 g/mol. Its IUPAC name is ethyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride
PubChem CID2723617
Molecular FormulaC5H12ClNO2S
Molecular Weight185.68 g/mol
Exact Mass185.03
IUPAC Nameethyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride
SMILESCCOC(=O)[C@@H](N)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
XLogP0.23
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.68
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 ethyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride?
The IUPAC name of ethyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride (CID 2723617) is ethyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride.
What is the SMILES notation for ethyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride?
The canonical SMILES for ethyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride is CCOC(=O)[C@@H](N)CS.Cl.
What is the InChIKey of ethyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride?
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 ethyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride?
ethyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride has a molecular weight of 185.68 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride is sourced from PubChem (CID 2723617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).