2-hydroxy-3-methylsulfanyl-1-pyrrolidin-1-ylpropan-1-one

C8H15NO2S — CID 123395766

IUPAC2-hydroxy-3-methylsulfanyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCSCC(O)C(=O)N1CCCC1
InChIInChI=1S/C8H15NO2S/c1-12-6-7(10)8(11)9-4-2-3-5-9/h7,10H,2-6H2,1H3
InChIKeyIDMUYGWNAPLZRO-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.33
Rot. Bonds3

About 2-hydroxy-3-methylsulfanyl-1-pyrrolidin-1-ylpropan-1-one

2-hydroxy-3-methylsulfanyl-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 123395766) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 2-hydroxy-3-methylsulfanyl-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-hydroxy-3-methylsulfanyl-1-pyrrolidin-1-ylpropan-1-one
PubChem CID123395766
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name2-hydroxy-3-methylsulfanyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCSCC(O)C(=O)N1CCCC1
InChIInChI=1S/C8H15NO2S/c1-12-6-7(10)8(11)9-4-2-3-5-9/h7,10H,2-6H2,1H3
InChIKeyIDMUYGWNAPLZRO-UHFFFAOYSA-N
XLogP0.33
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 ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-hydroxy-3-methylsulfanyl-1-pyrrolidin-1-ylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methylsulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-hydroxy-3-methylsulfanyl-1-pyrrolidin-1-ylpropan-1-one (CID 123395766) is 2-hydroxy-3-methylsulfanyl-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-hydroxy-3-methylsulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-hydroxy-3-methylsulfanyl-1-pyrrolidin-1-ylpropan-1-one is CSCC(O)C(=O)N1CCCC1.
What is the InChIKey of 2-hydroxy-3-methylsulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is IDMUYGWNAPLZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-12-6-7(10)8(11)9-4-2-3-5-9/h7,10H,2-6H2,1H3.
What are the key properties of 2-hydroxy-3-methylsulfanyl-1-pyrrolidin-1-ylpropan-1-one?
2-hydroxy-3-methylsulfanyl-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 189.28 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methylsulfanyl-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 123395766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).