3-pyrrolidin-3-ylpropane-1-sulfinic acid

C7H15NO2S — CID 67270019

IUPAC3-pyrrolidin-3-ylpropane-1-sulfinic acid
SMILESO=S(O)CCCC1CCNC1
InChIInChI=1S/C7H15NO2S/c9-11(10)5-1-2-7-3-4-8-6-7/h7-8H,1-6H2,(H,9,10)
InChIKeyHYKZSZBQXKJZMF-UHFFFAOYSA-N
MW177.27 g/mol
LogP0.60
Rot. Bonds4

About 3-pyrrolidin-3-ylpropane-1-sulfinic acid

3-pyrrolidin-3-ylpropane-1-sulfinic acid (PubChem CID 67270019) has the molecular formula C7H15NO2S and a molecular weight of 177.27 g/mol. Its IUPAC name is 3-pyrrolidin-3-ylpropane-1-sulfinic acid.

Molecular Properties

Compound Name3-pyrrolidin-3-ylpropane-1-sulfinic acid
PubChem CID67270019
Molecular FormulaC7H15NO2S
Molecular Weight177.27 g/mol
Exact Mass177.08
IUPAC Name3-pyrrolidin-3-ylpropane-1-sulfinic acid
SMILESO=S(O)CCCC1CCNC1
InChIInChI=1S/C7H15NO2S/c9-11(10)5-1-2-7-3-4-8-6-7/h7-8H,1-6H2,(H,9,10)
InChIKeyHYKZSZBQXKJZMF-UHFFFAOYSA-N
XLogP0.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[2-[(3R)-pyrrolidin-3-yl]ethyl]pyrrolidine
CID 129415517
3-piperidin-3-ylpropane-1-sulfinate
CID 139343735
(3S)-3-pentylpyrrolidine
CID 10261191
3-pyrrolidin-3-ylpropanoic acid
CID 12825648
3-(4,4-dimethylpentyl)pyrrolidine
CID 59630397
1-(3-pyrrolidin-3-ylpropyl)piperidine
CID 54342662
3-[(3R)-pyrrolidin-3-yl]propanamide
CID 174976551
3-(2-iodoethyl)pyrrolidine
CID 71648953
2-pyrrolidin-3-ylethyl N-methylcarbamate
CID 114796629
2-[(3S)-pyrrolidin-3-yl]ethyl 2,2-dimethylpropanoate
CID 174748022
3-(2-cyclohexylethyl)pyrrolidine
CID 53409214
3-hept-6-enylpyrrolidine
CID 107010775

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-3-ylpropane-1-sulfinic acid?
The IUPAC name of 3-pyrrolidin-3-ylpropane-1-sulfinic acid (CID 67270019) is 3-pyrrolidin-3-ylpropane-1-sulfinic acid.
What is the SMILES notation for 3-pyrrolidin-3-ylpropane-1-sulfinic acid?
The canonical SMILES for 3-pyrrolidin-3-ylpropane-1-sulfinic acid is O=S(O)CCCC1CCNC1.
What is the InChIKey of 3-pyrrolidin-3-ylpropane-1-sulfinic acid?
The InChIKey is HYKZSZBQXKJZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2S/c9-11(10)5-1-2-7-3-4-8-6-7/h7-8H,1-6H2,(H,9,10).
What are the key properties of 3-pyrrolidin-3-ylpropane-1-sulfinic acid?
3-pyrrolidin-3-ylpropane-1-sulfinic acid has a molecular weight of 177.27 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-3-ylpropane-1-sulfinic acid is sourced from PubChem (CID 67270019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).