3-butylpyrrolidine-1-sulfinic acid

C8H17NO2S — CID 89262398

IUPAC3-butylpyrrolidine-1-sulfinic acid
SMILESCCCCC1CCN(S(=O)O)C1
InChIInChI=1S/C8H17NO2S/c1-2-3-4-8-5-6-9(7-8)12(10)11/h8H,2-7H2,1H3,(H,10,11)
InChIKeyICBNADQVJLVBJS-UHFFFAOYSA-N
MW191.30 g/mol
LogP1.64
Rot. Bonds4

About 3-butylpyrrolidine-1-sulfinic acid

3-butylpyrrolidine-1-sulfinic acid (PubChem CID 89262398) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 3-butylpyrrolidine-1-sulfinic acid.

Molecular Properties

Compound Name3-butylpyrrolidine-1-sulfinic acid
PubChem CID89262398
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name3-butylpyrrolidine-1-sulfinic acid
SMILESCCCCC1CCN(S(=O)O)C1
InChIInChI=1S/C8H17NO2S/c1-2-3-4-8-5-6-9(7-8)12(10)11/h8H,2-7H2,1H3,(H,10,11)
InChIKeyICBNADQVJLVBJS-UHFFFAOYSA-N
XLogP1.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-butylpyrrolidine-1-sulfinic acid?
The IUPAC name of 3-butylpyrrolidine-1-sulfinic acid (CID 89262398) is 3-butylpyrrolidine-1-sulfinic acid.
What is the SMILES notation for 3-butylpyrrolidine-1-sulfinic acid?
The canonical SMILES for 3-butylpyrrolidine-1-sulfinic acid is CCCCC1CCN(S(=O)O)C1.
What is the InChIKey of 3-butylpyrrolidine-1-sulfinic acid?
The InChIKey is ICBNADQVJLVBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-2-3-4-8-5-6-9(7-8)12(10)11/h8H,2-7H2,1H3,(H,10,11).
What are the key properties of 3-butylpyrrolidine-1-sulfinic acid?
3-butylpyrrolidine-1-sulfinic acid has a molecular weight of 191.30 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylpyrrolidine-1-sulfinic acid is sourced from PubChem (CID 89262398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).