(2S)-3-(5-cyanothiophen-3-yl)-2-methylpropanoic acid

C9H9NO2S — CID 157309366

IUPAC(2S)-3-(5-cyanothiophen-3-yl)-2-methylpropanoic acid
SMILESC[C@@H](Cc1csc(C#N)c1)C(=O)O
InChIInChI=1S/C9H9NO2S/c1-6(9(11)12)2-7-3-8(4-10)13-5-7/h3,5-6H,2H2,1H3,(H,11,12)/t6-/m0/s1
InChIKeyQPAJBBVZOHBVMY-LURJTMIESA-N
MW195.24 g/mol
LogP1.88
Rot. Bonds3

About (2S)-3-(5-cyanothiophen-3-yl)-2-methylpropanoic acid

(2S)-3-(5-cyanothiophen-3-yl)-2-methylpropanoic acid (PubChem CID 157309366) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is (2S)-3-(5-cyanothiophen-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-(5-cyanothiophen-3-yl)-2-methylpropanoic acid
PubChem CID157309366
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name(2S)-3-(5-cyanothiophen-3-yl)-2-methylpropanoic acid
SMILESC[C@@H](Cc1csc(C#N)c1)C(=O)O
InChIInChI=1S/C9H9NO2S/c1-6(9(11)12)2-7-3-8(4-10)13-5-7/h3,5-6H,2H2,1H3,(H,11,12)/t6-/m0/s1
InChIKeyQPAJBBVZOHBVMY-LURJTMIESA-N
XLogP1.88
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-cyanothiophen-3-yl)-2-methylpropanoic acid?
The IUPAC name of (2S)-3-(5-cyanothiophen-3-yl)-2-methylpropanoic acid (CID 157309366) is (2S)-3-(5-cyanothiophen-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-(5-cyanothiophen-3-yl)-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-(5-cyanothiophen-3-yl)-2-methylpropanoic acid is C[C@@H](Cc1csc(C#N)c1)C(=O)O.
What is the InChIKey of (2S)-3-(5-cyanothiophen-3-yl)-2-methylpropanoic acid?
The InChIKey is QPAJBBVZOHBVMY-LURJTMIESA-N. The full InChI is InChI=1S/C9H9NO2S/c1-6(9(11)12)2-7-3-8(4-10)13-5-7/h3,5-6H,2H2,1H3,(H,11,12)/t6-/m0/s1.
What are the key properties of (2S)-3-(5-cyanothiophen-3-yl)-2-methylpropanoic acid?
(2S)-3-(5-cyanothiophen-3-yl)-2-methylpropanoic acid has a molecular weight of 195.24 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5-cyanothiophen-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 157309366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).