2-cyclopropyl-2-pyridin-2-ylsulfanylpropanoic acid

C11H13NO2S — CID 82238766

IUPAC2-cyclopropyl-2-pyridin-2-ylsulfanylpropanoic acid
SMILESCC(Sc1ccccn1)(C(=O)O)C1CC1
InChIInChI=1S/C11H13NO2S/c1-11(10(13)14,8-5-6-8)15-9-4-2-3-7-12-9/h2-4,7-8H,5-6H2,1H3,(H,13,14)
InChIKeyXNZNNWVXHRMJGU-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.43
Rot. Bonds4

About 2-cyclopropyl-2-pyridin-2-ylsulfanylpropanoic acid

2-cyclopropyl-2-pyridin-2-ylsulfanylpropanoic acid (PubChem CID 82238766) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 2-cyclopropyl-2-pyridin-2-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-pyridin-2-ylsulfanylpropanoic acid
PubChem CID82238766
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name2-cyclopropyl-2-pyridin-2-ylsulfanylpropanoic acid
SMILESCC(Sc1ccccn1)(C(=O)O)C1CC1
InChIInChI=1S/C11H13NO2S/c1-11(10(13)14,8-5-6-8)15-9-4-2-3-7-12-9/h2-4,7-8H,5-6H2,1H3,(H,13,14)
InChIKeyXNZNNWVXHRMJGU-UHFFFAOYSA-N
XLogP2.43
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-pyridin-2-ylsulfanylpropanoic acid?
The IUPAC name of 2-cyclopropyl-2-pyridin-2-ylsulfanylpropanoic acid (CID 82238766) is 2-cyclopropyl-2-pyridin-2-ylsulfanylpropanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-pyridin-2-ylsulfanylpropanoic acid?
The canonical SMILES for 2-cyclopropyl-2-pyridin-2-ylsulfanylpropanoic acid is CC(Sc1ccccn1)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-pyridin-2-ylsulfanylpropanoic acid?
The InChIKey is XNZNNWVXHRMJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-11(10(13)14,8-5-6-8)15-9-4-2-3-7-12-9/h2-4,7-8H,5-6H2,1H3,(H,13,14).
What are the key properties of 2-cyclopropyl-2-pyridin-2-ylsulfanylpropanoic acid?
2-cyclopropyl-2-pyridin-2-ylsulfanylpropanoic acid has a molecular weight of 223.30 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-pyridin-2-ylsulfanylpropanoic acid is sourced from PubChem (CID 82238766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).