3-(hydroxymethyl)pyrrolidine-1-sulfinate

C5H10NO3S- — CID 123186066

IUPAC3-(hydroxymethyl)pyrrolidine-1-sulfinate
SMILESO=S([O-])N1CCC(CO)C1
InChIInChI=1S/C5H11NO3S/c7-4-5-1-2-6(3-5)10(8)9/h5,7H,1-4H2,(H,8,9)/p-1
InChIKeyOHIDQFRQWVXAIP-UHFFFAOYSA-M
MW164.21 g/mol
LogP-0.91
Rot. Bonds2

About 3-(hydroxymethyl)pyrrolidine-1-sulfinate

3-(hydroxymethyl)pyrrolidine-1-sulfinate (PubChem CID 123186066) has the molecular formula C5H10NO3S- and a molecular weight of 164.21 g/mol. Its IUPAC name is 3-(hydroxymethyl)pyrrolidine-1-sulfinate.

Molecular Properties

Compound Name3-(hydroxymethyl)pyrrolidine-1-sulfinate
PubChem CID123186066
Molecular FormulaC5H10NO3S-
Molecular Weight164.21 g/mol
Exact Mass164.04
IUPAC Name3-(hydroxymethyl)pyrrolidine-1-sulfinate
SMILESO=S([O-])N1CCC(CO)C1
InChIInChI=1S/C5H11NO3S/c7-4-5-1-2-6(3-5)10(8)9/h5,7H,1-4H2,(H,8,9)/p-1
InChIKeyOHIDQFRQWVXAIP-UHFFFAOYSA-M
XLogP-0.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 5-0.91
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-Methylpyrrolidin-3-yl)methanol
CID 295970
(1-Ethylpyrrolidin-3-yl)methanol
CID 21702849
(1-Methanesulfonylpyrrolidin-3-yl)methanol
CID 62370439
(S)-(1-Methylpyrrolidin-3-YL)methanol
CID 38988801
1-Fluoro-4-(hydroxymethyl)pyrrolidin-2-ol
CID 172680416
(3R)-3-(hydroxymethyl)pyrrolidine-1-sulfonyl fluoride
CID 177786345
(3S)-3-(hydroxymethyl)pyrrolidine-1-sulfonyl fluoride
CID 177786346
3-(Hydroxymethyl)pyrrolidine-1-sulfonyl fluoride
CID 177786347
[(3R)-1-ethylpyrrolidin-3-yl]methanol
CID 28064484
[(3S)-1-ethylpyrrolidin-3-yl]methanol
CID 28064486
(R)-(1-Methylpyrrolidin-3-yl)methanol
CID 36689504
2-[3-(Hydroxymethyl)pyrrolidin-1-yl]ethanol
CID 53211507

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)pyrrolidine-1-sulfinate?
The IUPAC name of 3-(hydroxymethyl)pyrrolidine-1-sulfinate (CID 123186066) is 3-(hydroxymethyl)pyrrolidine-1-sulfinate.
What is the SMILES notation for 3-(hydroxymethyl)pyrrolidine-1-sulfinate?
The canonical SMILES for 3-(hydroxymethyl)pyrrolidine-1-sulfinate is O=S([O-])N1CCC(CO)C1.
What is the InChIKey of 3-(hydroxymethyl)pyrrolidine-1-sulfinate?
The InChIKey is OHIDQFRQWVXAIP-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H11NO3S/c7-4-5-1-2-6(3-5)10(8)9/h5,7H,1-4H2,(H,8,9)/p-1.
What are the key properties of 3-(hydroxymethyl)pyrrolidine-1-sulfinate?
3-(hydroxymethyl)pyrrolidine-1-sulfinate has a molecular weight of 164.21 g/mol, XLogP of -0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)pyrrolidine-1-sulfinate is sourced from PubChem (CID 123186066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).