2-cyclopropyl-2-pyrimidin-2-ylsulfanylpropanoic acid

C10H12N2O2S — CID 82238793

IUPAC2-cyclopropyl-2-pyrimidin-2-ylsulfanylpropanoic acid
SMILESCC(Sc1ncccn1)(C(=O)O)C1CC1
InChIInChI=1S/C10H12N2O2S/c1-10(8(13)14,7-3-4-7)15-9-11-5-2-6-12-9/h2,5-7H,3-4H2,1H3,(H,13,14)
InChIKeyNOYXGHAWTQEFKF-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.82
Rot. Bonds4

About 2-cyclopropyl-2-pyrimidin-2-ylsulfanylpropanoic acid

2-cyclopropyl-2-pyrimidin-2-ylsulfanylpropanoic acid (PubChem CID 82238793) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-cyclopropyl-2-pyrimidin-2-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-pyrimidin-2-ylsulfanylpropanoic acid
PubChem CID82238793
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Name2-cyclopropyl-2-pyrimidin-2-ylsulfanylpropanoic acid
SMILESCC(Sc1ncccn1)(C(=O)O)C1CC1
InChIInChI=1S/C10H12N2O2S/c1-10(8(13)14,7-3-4-7)15-9-11-5-2-6-12-9/h2,5-7H,3-4H2,1H3,(H,13,14)
InChIKeyNOYXGHAWTQEFKF-UHFFFAOYSA-N
XLogP1.82
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-pyrimidin-2-ylsulfanylpropanoic acid?
The IUPAC name of 2-cyclopropyl-2-pyrimidin-2-ylsulfanylpropanoic acid (CID 82238793) is 2-cyclopropyl-2-pyrimidin-2-ylsulfanylpropanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-pyrimidin-2-ylsulfanylpropanoic acid?
The canonical SMILES for 2-cyclopropyl-2-pyrimidin-2-ylsulfanylpropanoic acid is CC(Sc1ncccn1)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-pyrimidin-2-ylsulfanylpropanoic acid?
The InChIKey is NOYXGHAWTQEFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-10(8(13)14,7-3-4-7)15-9-11-5-2-6-12-9/h2,5-7H,3-4H2,1H3,(H,13,14).
What are the key properties of 2-cyclopropyl-2-pyrimidin-2-ylsulfanylpropanoic acid?
2-cyclopropyl-2-pyrimidin-2-ylsulfanylpropanoic acid has a molecular weight of 224.28 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-pyrimidin-2-ylsulfanylpropanoic acid is sourced from PubChem (CID 82238793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).