2-pyrrolidin-1-ylethyl hydrogen sulfite

C6H13NO3S — CID 174831724

IUPAC2-pyrrolidin-1-ylethyl hydrogen sulfite
SMILESO=S(O)OCCN1CCCC1
InChIInChI=1S/C6H13NO3S/c8-11(9)10-6-5-7-3-1-2-4-7/h1-6H2,(H,8,9)
InChIKeyPZDYYXRKWKZWJM-UHFFFAOYSA-N
MW179.24 g/mol
LogP0.24
Rot. Bonds4

About 2-pyrrolidin-1-ylethyl hydrogen sulfite

2-pyrrolidin-1-ylethyl hydrogen sulfite (PubChem CID 174831724) has the molecular formula C6H13NO3S and a molecular weight of 179.24 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylethyl hydrogen sulfite.

Molecular Properties

Compound Name2-pyrrolidin-1-ylethyl hydrogen sulfite
PubChem CID174831724
Molecular FormulaC6H13NO3S
Molecular Weight179.24 g/mol
Exact Mass179.06
IUPAC Name2-pyrrolidin-1-ylethyl hydrogen sulfite
SMILESO=S(O)OCCN1CCCC1
InChIInChI=1S/C6H13NO3S/c8-11(9)10-6-5-7-3-1-2-4-7/h1-6H2,(H,8,9)
InChIKeyPZDYYXRKWKZWJM-UHFFFAOYSA-N
XLogP0.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)azocane
CID 47014834
2-piperidin-1-ylethanesulfinic acid
CID 59286125
but-2-enedioic acid;1-(2-methoxyethyl)pyrrolidine
CID 71419746
3-pyrrolidin-1-ylpropyl sulfite
CID 174785148
2-piperidin-1-ylethyl 2-bromoacetate
CID 162508900
1-(2-ethynoxyethyl)pyrrolidine
CID 118412980
ethane;1-(2-methoxyethyl)pyrrolidine;1-(3-methoxypropyl)pyrrolidine
CID 143723108
azane;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl sulfite
CID 174892913
bis(2-piperidin-1-ylethyl) butanedioate
CID 71369193
2-(2-pyrrolidin-1-ylethoxy)ethanol
CID 10080651
1-(2-pyrrolidin-1-ylethyl)pyrrolidine
CID 11062806
1-[2-[1-[2-(azepan-1-yl)ethoxy]ethoxy]ethyl]azepane
CID 57016594

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ylethyl hydrogen sulfite?
The IUPAC name of 2-pyrrolidin-1-ylethyl hydrogen sulfite (CID 174831724) is 2-pyrrolidin-1-ylethyl hydrogen sulfite.
What is the SMILES notation for 2-pyrrolidin-1-ylethyl hydrogen sulfite?
The canonical SMILES for 2-pyrrolidin-1-ylethyl hydrogen sulfite is O=S(O)OCCN1CCCC1.
What is the InChIKey of 2-pyrrolidin-1-ylethyl hydrogen sulfite?
The InChIKey is PZDYYXRKWKZWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3S/c8-11(9)10-6-5-7-3-1-2-4-7/h1-6H2,(H,8,9).
What are the key properties of 2-pyrrolidin-1-ylethyl hydrogen sulfite?
2-pyrrolidin-1-ylethyl hydrogen sulfite has a molecular weight of 179.24 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ylethyl hydrogen sulfite is sourced from PubChem (CID 174831724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).