methyl (2S)-2-amino-3-sulfanylpropanoate;hydrochloride

C4H10ClNO2S — CID 637545

IUPACmethyl (2S)-2-amino-3-sulfanylpropanoate;hydrochloride
SMILESCOC(=O)[C@H](N)CS.Cl
InChIInChI=1S/C4H9NO2S.ClH/c1-7-4(6)3(5)2-8;/h3,8H,2,5H2,1H3;1H/t3-;/m1./s1
InChIKeyWHOHXJZQBJXAKL-AENDTGMFSA-N
MW171.65 g/mol
LogP-0.16
Rot. Bonds2

About methyl (2S)-2-amino-3-sulfanylpropanoate;hydrochloride

methyl (2S)-2-amino-3-sulfanylpropanoate;hydrochloride (PubChem CID 637545) has the molecular formula C4H10ClNO2S and a molecular weight of 171.65 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-sulfanylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-sulfanylpropanoate;hydrochloride
PubChem CID637545
Molecular FormulaC4H10ClNO2S
Molecular Weight171.65 g/mol
Exact Mass171.01
IUPAC Namemethyl (2S)-2-amino-3-sulfanylpropanoate;hydrochloride
SMILESCOC(=O)[C@H](N)CS.Cl
InChIInChI=1S/C4H9NO2S.ClH/c1-7-4(6)3(5)2-8;/h3,8H,2,5H2,1H3;1H/t3-;/m1./s1
InChIKeyWHOHXJZQBJXAKL-AENDTGMFSA-N
XLogP-0.16
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.65
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-amino-3-sulfanylpropanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-sulfanylpropanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-3-sulfanylpropanoate;hydrochloride (CID 637545) is methyl (2S)-2-amino-3-sulfanylpropanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-3-sulfanylpropanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-3-sulfanylpropanoate;hydrochloride is COC(=O)[C@H](N)CS.Cl.
What is the InChIKey of methyl (2S)-2-amino-3-sulfanylpropanoate;hydrochloride?
The InChIKey is WHOHXJZQBJXAKL-AENDTGMFSA-N. The full InChI is InChI=1S/C4H9NO2S.ClH/c1-7-4(6)3(5)2-8;/h3,8H,2,5H2,1H3;1H/t3-;/m1./s1.
What are the key properties of methyl (2S)-2-amino-3-sulfanylpropanoate;hydrochloride?
methyl (2S)-2-amino-3-sulfanylpropanoate;hydrochloride has a molecular weight of 171.65 g/mol, XLogP of -0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-sulfanylpropanoate;hydrochloride is sourced from PubChem (CID 637545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).