2-methyl-2-pyrrolidin-1-ylsulfanylpropanoic acid

C8H15NO2S — CID 143803311

IUPAC2-methyl-2-pyrrolidin-1-ylsulfanylpropanoic acid
SMILESCC(C)(SN1CCCC1)C(=O)O
InChIInChI=1S/C8H15NO2S/c1-8(2,7(10)11)12-9-5-3-4-6-9/h3-6H2,1-2H3,(H,10,11)
InChIKeyJGOFMJCOVHYQTE-UHFFFAOYSA-N
MW189.28 g/mol
LogP1.59
Rot. Bonds3

About 2-methyl-2-pyrrolidin-1-ylsulfanylpropanoic acid

2-methyl-2-pyrrolidin-1-ylsulfanylpropanoic acid (PubChem CID 143803311) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 2-methyl-2-pyrrolidin-1-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-pyrrolidin-1-ylsulfanylpropanoic acid
PubChem CID143803311
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name2-methyl-2-pyrrolidin-1-ylsulfanylpropanoic acid
SMILESCC(C)(SN1CCCC1)C(=O)O
InChIInChI=1S/C8H15NO2S/c1-8(2,7(10)11)12-9-5-3-4-6-9/h3-6H2,1-2H3,(H,10,11)
InChIKeyJGOFMJCOVHYQTE-UHFFFAOYSA-N
XLogP1.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-pyrrolidin-1-ylsulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-pyrrolidin-1-ylsulfanylpropanoic acid (CID 143803311) is 2-methyl-2-pyrrolidin-1-ylsulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-pyrrolidin-1-ylsulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-pyrrolidin-1-ylsulfanylpropanoic acid is CC(C)(SN1CCCC1)C(=O)O.
What is the InChIKey of 2-methyl-2-pyrrolidin-1-ylsulfanylpropanoic acid?
The InChIKey is JGOFMJCOVHYQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-8(2,7(10)11)12-9-5-3-4-6-9/h3-6H2,1-2H3,(H,10,11).
What are the key properties of 2-methyl-2-pyrrolidin-1-ylsulfanylpropanoic acid?
2-methyl-2-pyrrolidin-1-ylsulfanylpropanoic acid has a molecular weight of 189.28 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-pyrrolidin-1-ylsulfanylpropanoic acid is sourced from PubChem (CID 143803311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).