methyl (3S)-3-amino-3-thiophen-3-ylpropanoate;hydrochloride

C8H12ClNO2S — CID 171243218

IUPACmethyl (3S)-3-amino-3-thiophen-3-ylpropanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1ccsc1.Cl
InChIInChI=1S/C8H11NO2S.ClH/c1-11-8(10)4-7(9)6-2-3-12-5-6;/h2-3,5,7H,4,9H2,1H3;1H/t7-;/m0./s1
InChIKeyHSVUZLQFTLPROI-FJXQXJEOSA-N
MW221.71 g/mol
LogP1.73
Rot. Bonds3

About methyl (3S)-3-amino-3-thiophen-3-ylpropanoate;hydrochloride

methyl (3S)-3-amino-3-thiophen-3-ylpropanoate;hydrochloride (PubChem CID 171243218) has the molecular formula C8H12ClNO2S and a molecular weight of 221.71 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-thiophen-3-ylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-thiophen-3-ylpropanoate;hydrochloride
PubChem CID171243218
Molecular FormulaC8H12ClNO2S
Molecular Weight221.71 g/mol
Exact Mass221.03
IUPAC Namemethyl (3S)-3-amino-3-thiophen-3-ylpropanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1ccsc1.Cl
InChIInChI=1S/C8H11NO2S.ClH/c1-11-8(10)4-7(9)6-2-3-12-5-6;/h2-3,5,7H,4,9H2,1H3;1H/t7-;/m0./s1
InChIKeyHSVUZLQFTLPROI-FJXQXJEOSA-N
XLogP1.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.71
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-thiophen-3-ylpropanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-3-thiophen-3-ylpropanoate;hydrochloride (CID 171243218) is methyl (3S)-3-amino-3-thiophen-3-ylpropanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-3-thiophen-3-ylpropanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-3-thiophen-3-ylpropanoate;hydrochloride is COC(=O)C[C@H](N)c1ccsc1.Cl.
What is the InChIKey of methyl (3S)-3-amino-3-thiophen-3-ylpropanoate;hydrochloride?
The InChIKey is HSVUZLQFTLPROI-FJXQXJEOSA-N. The full InChI is InChI=1S/C8H11NO2S.ClH/c1-11-8(10)4-7(9)6-2-3-12-5-6;/h2-3,5,7H,4,9H2,1H3;1H/t7-;/m0./s1.
What are the key properties of methyl (3S)-3-amino-3-thiophen-3-ylpropanoate;hydrochloride?
methyl (3S)-3-amino-3-thiophen-3-ylpropanoate;hydrochloride has a molecular weight of 221.71 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-thiophen-3-ylpropanoate;hydrochloride is sourced from PubChem (CID 171243218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).