methyl (2S)-2-amino-3-(2,5-dichlorothiophen-3-yl)propanoate

C8H9Cl2NO2S — CID 68973815

IUPACmethyl (2S)-2-amino-3-(2,5-dichlorothiophen-3-yl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1cc(Cl)sc1Cl
InChIInChI=1S/C8H9Cl2NO2S/c1-13-8(12)5(11)2-4-3-6(9)14-7(4)10/h3,5H,2,11H2,1H3/t5-/m0/s1
InChIKeyYQICUKFRYZLYQE-YFKPBYRVSA-N
MW254.14 g/mol
LogP2.10
Rot. Bonds3

About methyl (2S)-2-amino-3-(2,5-dichlorothiophen-3-yl)propanoate

methyl (2S)-2-amino-3-(2,5-dichlorothiophen-3-yl)propanoate (PubChem CID 68973815) has the molecular formula C8H9Cl2NO2S and a molecular weight of 254.14 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(2,5-dichlorothiophen-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(2,5-dichlorothiophen-3-yl)propanoate
PubChem CID68973815
Molecular FormulaC8H9Cl2NO2S
Molecular Weight254.14 g/mol
Exact Mass252.97
IUPAC Namemethyl (2S)-2-amino-3-(2,5-dichlorothiophen-3-yl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1cc(Cl)sc1Cl
InChIInChI=1S/C8H9Cl2NO2S/c1-13-8(12)5(11)2-4-3-6(9)14-7(4)10/h3,5H,2,11H2,1H3/t5-/m0/s1
InChIKeyYQICUKFRYZLYQE-YFKPBYRVSA-N
XLogP2.10
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.14
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(2,5-dichlorothiophen-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(2,5-dichlorothiophen-3-yl)propanoate (CID 68973815) is methyl (2S)-2-amino-3-(2,5-dichlorothiophen-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(2,5-dichlorothiophen-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(2,5-dichlorothiophen-3-yl)propanoate is COC(=O)[C@@H](N)Cc1cc(Cl)sc1Cl.
What is the InChIKey of methyl (2S)-2-amino-3-(2,5-dichlorothiophen-3-yl)propanoate?
The InChIKey is YQICUKFRYZLYQE-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H9Cl2NO2S/c1-13-8(12)5(11)2-4-3-6(9)14-7(4)10/h3,5H,2,11H2,1H3/t5-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(2,5-dichlorothiophen-3-yl)propanoate?
methyl (2S)-2-amino-3-(2,5-dichlorothiophen-3-yl)propanoate has a molecular weight of 254.14 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(2,5-dichlorothiophen-3-yl)propanoate is sourced from PubChem (CID 68973815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).