2-pyrrolidin-2-ylethanesulfinate

C6H12NO2S- — CID 57096547

IUPAC2-pyrrolidin-2-ylethanesulfinate
SMILESO=S([O-])CCC1CCCN1
InChIInChI=1S/C6H13NO2S/c8-10(9)5-3-6-2-1-4-7-6/h6-7H,1-5H2,(H,8,9)/p-1
InChIKeyJSYPTUDPPAQHMI-UHFFFAOYSA-M
MW162.23 g/mol
LogP0.01
Rot. Bonds3

About 2-pyrrolidin-2-ylethanesulfinate

2-pyrrolidin-2-ylethanesulfinate (PubChem CID 57096547) has the molecular formula C6H12NO2S- and a molecular weight of 162.23 g/mol. Its IUPAC name is 2-pyrrolidin-2-ylethanesulfinate.

Molecular Properties

Compound Name2-pyrrolidin-2-ylethanesulfinate
PubChem CID57096547
Molecular FormulaC6H12NO2S-
Molecular Weight162.23 g/mol
Exact Mass162.06
IUPAC Name2-pyrrolidin-2-ylethanesulfinate
SMILESO=S([O-])CCC1CCCN1
InChIInChI=1S/C6H13NO2S/c8-10(9)5-3-6-2-1-4-7-6/h6-7H,1-5H2,(H,8,9)/p-1
InChIKeyJSYPTUDPPAQHMI-UHFFFAOYSA-M
XLogP0.01
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-2-ylethanesulfinate?
The IUPAC name of 2-pyrrolidin-2-ylethanesulfinate (CID 57096547) is 2-pyrrolidin-2-ylethanesulfinate.
What is the SMILES notation for 2-pyrrolidin-2-ylethanesulfinate?
The canonical SMILES for 2-pyrrolidin-2-ylethanesulfinate is O=S([O-])CCC1CCCN1.
What is the InChIKey of 2-pyrrolidin-2-ylethanesulfinate?
The InChIKey is JSYPTUDPPAQHMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13NO2S/c8-10(9)5-3-6-2-1-4-7-6/h6-7H,1-5H2,(H,8,9)/p-1.
What are the key properties of 2-pyrrolidin-2-ylethanesulfinate?
2-pyrrolidin-2-ylethanesulfinate has a molecular weight of 162.23 g/mol, XLogP of 0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-2-ylethanesulfinate is sourced from PubChem (CID 57096547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).