(2S)-2-azaniumyl-3-thiophen-2-ylpropanoate

C7H9NO2S — CID 7111748

IUPAC(2S)-2-azaniumyl-3-thiophen-2-ylpropanoate
SMILES[NH3+][C@@H](Cc1cccs1)C(=O)[O-]
InChIInChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/t6-/m0/s1
InChIKeyWTOFYLAWDLQMBZ-LURJTMIESA-N
MW171.22 g/mol
LogP-1.35
Rot. Bonds3

About (2S)-2-azaniumyl-3-thiophen-2-ylpropanoate

(2S)-2-azaniumyl-3-thiophen-2-ylpropanoate (PubChem CID 7111748) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-thiophen-2-ylpropanoate
PubChem CID7111748
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name(2S)-2-azaniumyl-3-thiophen-2-ylpropanoate
SMILES[NH3+][C@@H](Cc1cccs1)C(=O)[O-]
InChIInChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/t6-/m0/s1
InChIKeyWTOFYLAWDLQMBZ-LURJTMIESA-N
XLogP-1.35
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 5-1.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-thiophen-2-ylpropanoate?
The IUPAC name of (2S)-2-azaniumyl-3-thiophen-2-ylpropanoate (CID 7111748) is (2S)-2-azaniumyl-3-thiophen-2-ylpropanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-thiophen-2-ylpropanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-thiophen-2-ylpropanoate is [NH3+][C@@H](Cc1cccs1)C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-thiophen-2-ylpropanoate?
The InChIKey is WTOFYLAWDLQMBZ-LURJTMIESA-N. The full InChI is InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/t6-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-thiophen-2-ylpropanoate?
(2S)-2-azaniumyl-3-thiophen-2-ylpropanoate has a molecular weight of 171.22 g/mol, XLogP of -1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 7111748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).