5-cyclobutyl-1H-pyrrole-3-sulfinate

C8H10NO2S- — CID 167207137

IUPAC5-cyclobutyl-1H-pyrrole-3-sulfinate
SMILESO=S([O-])c1c[nH]c(C2CCC2)c1
InChIInChI=1S/C8H11NO2S/c10-12(11)7-4-8(9-5-7)6-2-1-3-6/h4-6,9H,1-3H2,(H,10,11)/p-1
InChIKeyYGZSWUBUVOAHRJ-UHFFFAOYSA-M
MW184.24 g/mol
LogP1.52
Rot. Bonds2

About 5-cyclobutyl-1H-pyrrole-3-sulfinate

5-cyclobutyl-1H-pyrrole-3-sulfinate (PubChem CID 167207137) has the molecular formula C8H10NO2S- and a molecular weight of 184.24 g/mol. Its IUPAC name is 5-cyclobutyl-1H-pyrrole-3-sulfinate.

Molecular Properties

Compound Name5-cyclobutyl-1H-pyrrole-3-sulfinate
PubChem CID167207137
Molecular FormulaC8H10NO2S-
Molecular Weight184.24 g/mol
Exact Mass184.04
IUPAC Name5-cyclobutyl-1H-pyrrole-3-sulfinate
SMILESO=S([O-])c1c[nH]c(C2CCC2)c1
InChIInChI=1S/C8H11NO2S/c10-12(11)7-4-8(9-5-7)6-2-1-3-6/h4-6,9H,1-3H2,(H,10,11)/p-1
InChIKeyYGZSWUBUVOAHRJ-UHFFFAOYSA-M
XLogP1.52
TPSA55.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.52
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 5-cyclobutyl-1H-pyrrole-3-sulfinate?
The IUPAC name of 5-cyclobutyl-1H-pyrrole-3-sulfinate (CID 167207137) is 5-cyclobutyl-1H-pyrrole-3-sulfinate.
What is the SMILES notation for 5-cyclobutyl-1H-pyrrole-3-sulfinate?
The canonical SMILES for 5-cyclobutyl-1H-pyrrole-3-sulfinate is O=S([O-])c1c[nH]c(C2CCC2)c1.
What is the InChIKey of 5-cyclobutyl-1H-pyrrole-3-sulfinate?
The InChIKey is YGZSWUBUVOAHRJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11NO2S/c10-12(11)7-4-8(9-5-7)6-2-1-3-6/h4-6,9H,1-3H2,(H,10,11)/p-1.
What are the key properties of 5-cyclobutyl-1H-pyrrole-3-sulfinate?
5-cyclobutyl-1H-pyrrole-3-sulfinate has a molecular weight of 184.24 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-1H-pyrrole-3-sulfinate is sourced from PubChem (CID 167207137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).