(2S)-2-pyridin-2-ylsulfanylpropanoic acid

C8H9NO2S — CID 40560276

IUPAC(2S)-2-pyridin-2-ylsulfanylpropanoic acid
SMILESC[C@H](Sc1ccccn1)C(=O)O
InChIInChI=1S/C8H9NO2S/c1-6(8(10)11)12-7-4-2-3-5-9-7/h2-6H,1H3,(H,10,11)/t6-/m0/s1
InChIKeyFAAIBCMHMKYUAH-LURJTMIESA-N
MW183.23 g/mol
LogP1.65
Rot. Bonds3

About (2S)-2-pyridin-2-ylsulfanylpropanoic acid

(2S)-2-pyridin-2-ylsulfanylpropanoic acid (PubChem CID 40560276) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is (2S)-2-pyridin-2-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-pyridin-2-ylsulfanylpropanoic acid
PubChem CID40560276
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name(2S)-2-pyridin-2-ylsulfanylpropanoic acid
SMILESC[C@H](Sc1ccccn1)C(=O)O
InChIInChI=1S/C8H9NO2S/c1-6(8(10)11)12-7-4-2-3-5-9-7/h2-6H,1H3,(H,10,11)/t6-/m0/s1
InChIKeyFAAIBCMHMKYUAH-LURJTMIESA-N
XLogP1.65
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-pyridin-2-ylsulfanylpropanoic acid?
The IUPAC name of (2S)-2-pyridin-2-ylsulfanylpropanoic acid (CID 40560276) is (2S)-2-pyridin-2-ylsulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-pyridin-2-ylsulfanylpropanoic acid?
The canonical SMILES for (2S)-2-pyridin-2-ylsulfanylpropanoic acid is C[C@H](Sc1ccccn1)C(=O)O.
What is the InChIKey of (2S)-2-pyridin-2-ylsulfanylpropanoic acid?
The InChIKey is FAAIBCMHMKYUAH-LURJTMIESA-N. The full InChI is InChI=1S/C8H9NO2S/c1-6(8(10)11)12-7-4-2-3-5-9-7/h2-6H,1H3,(H,10,11)/t6-/m0/s1.
What are the key properties of (2S)-2-pyridin-2-ylsulfanylpropanoic acid?
(2S)-2-pyridin-2-ylsulfanylpropanoic acid has a molecular weight of 183.23 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-pyridin-2-ylsulfanylpropanoic acid is sourced from PubChem (CID 40560276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).