pyrrolidin-2-ylmethanesulfinate

C5H10NO2S- — CID 115071107

IUPACpyrrolidin-2-ylmethanesulfinate
SMILESO=S([O-])CC1CCCN1
InChIInChI=1S/C5H11NO2S/c7-9(8)4-5-2-1-3-6-5/h5-6H,1-4H2,(H,7,8)/p-1
InChIKeyXPSVROPOEUQKMX-UHFFFAOYSA-M
MW148.21 g/mol
LogP-0.38
Rot. Bonds2

About pyrrolidin-2-ylmethanesulfinate

pyrrolidin-2-ylmethanesulfinate (PubChem CID 115071107) has the molecular formula C5H10NO2S- and a molecular weight of 148.21 g/mol. Its IUPAC name is pyrrolidin-2-ylmethanesulfinate.

Molecular Properties

Compound Namepyrrolidin-2-ylmethanesulfinate
PubChem CID115071107
Molecular FormulaC5H10NO2S-
Molecular Weight148.21 g/mol
Exact Mass148.04
IUPAC Namepyrrolidin-2-ylmethanesulfinate
SMILESO=S([O-])CC1CCCN1
InChIInChI=1S/C5H11NO2S/c7-9(8)4-5-2-1-3-6-5/h5-6H,1-4H2,(H,7,8)/p-1
InChIKeyXPSVROPOEUQKMX-UHFFFAOYSA-M
XLogP-0.38
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze pyrrolidin-2-ylmethanesulfinate 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 pyrrolidin-2-ylmethanesulfinate?
The IUPAC name of pyrrolidin-2-ylmethanesulfinate (CID 115071107) is pyrrolidin-2-ylmethanesulfinate.
What is the SMILES notation for pyrrolidin-2-ylmethanesulfinate?
The canonical SMILES for pyrrolidin-2-ylmethanesulfinate is O=S([O-])CC1CCCN1.
What is the InChIKey of pyrrolidin-2-ylmethanesulfinate?
The InChIKey is XPSVROPOEUQKMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H11NO2S/c7-9(8)4-5-2-1-3-6-5/h5-6H,1-4H2,(H,7,8)/p-1.
What are the key properties of pyrrolidin-2-ylmethanesulfinate?
pyrrolidin-2-ylmethanesulfinate has a molecular weight of 148.21 g/mol, XLogP of -0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-2-ylmethanesulfinate is sourced from PubChem (CID 115071107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).