(2S)-2-pyridin-4-ylpyrrolidine-1-sulfinic acid

C9H12N2O2S — CID 157037060

IUPAC(2S)-2-pyridin-4-ylpyrrolidine-1-sulfinic acid
SMILESO=S(O)N1CCC[C@H]1c1ccncc1
InChIInChI=1S/C9H12N2O2S/c12-14(13)11-7-1-2-9(11)8-3-5-10-6-4-8/h3-6,9H,1-2,7H2,(H,12,13)/t9-/m0/s1
InChIKeyHWIXPYPRSZNPFV-VIFPVBQESA-N
MW212.27 g/mol
LogP1.36
Rot. Bonds2

About (2S)-2-pyridin-4-ylpyrrolidine-1-sulfinic acid

(2S)-2-pyridin-4-ylpyrrolidine-1-sulfinic acid (PubChem CID 157037060) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is (2S)-2-pyridin-4-ylpyrrolidine-1-sulfinic acid.

Molecular Properties

Compound Name(2S)-2-pyridin-4-ylpyrrolidine-1-sulfinic acid
PubChem CID157037060
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name(2S)-2-pyridin-4-ylpyrrolidine-1-sulfinic acid
SMILESO=S(O)N1CCC[C@H]1c1ccncc1
InChIInChI=1S/C9H12N2O2S/c12-14(13)11-7-1-2-9(11)8-3-5-10-6-4-8/h3-6,9H,1-2,7H2,(H,12,13)/t9-/m0/s1
InChIKeyHWIXPYPRSZNPFV-VIFPVBQESA-N
XLogP1.36
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2S)-2-pyridin-4-ylpyrrolidine-1-sulfinic acid?
The IUPAC name of (2S)-2-pyridin-4-ylpyrrolidine-1-sulfinic acid (CID 157037060) is (2S)-2-pyridin-4-ylpyrrolidine-1-sulfinic acid.
What is the SMILES notation for (2S)-2-pyridin-4-ylpyrrolidine-1-sulfinic acid?
The canonical SMILES for (2S)-2-pyridin-4-ylpyrrolidine-1-sulfinic acid is O=S(O)N1CCC[C@H]1c1ccncc1.
What is the InChIKey of (2S)-2-pyridin-4-ylpyrrolidine-1-sulfinic acid?
The InChIKey is HWIXPYPRSZNPFV-VIFPVBQESA-N. The full InChI is InChI=1S/C9H12N2O2S/c12-14(13)11-7-1-2-9(11)8-3-5-10-6-4-8/h3-6,9H,1-2,7H2,(H,12,13)/t9-/m0/s1.
What are the key properties of (2S)-2-pyridin-4-ylpyrrolidine-1-sulfinic acid?
(2S)-2-pyridin-4-ylpyrrolidine-1-sulfinic acid has a molecular weight of 212.27 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-pyridin-4-ylpyrrolidine-1-sulfinic acid is sourced from PubChem (CID 157037060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).