5-(bromomethyl)-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine

C8H14BrN2S+ — CID 3438380

IUPAC5-(bromomethyl)-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine
SMILESBrCC1CNC(=[N+]2CCCC2)S1
InChIInChI=1S/C8H13BrN2S/c9-5-7-6-10-8(12-7)11-3-1-2-4-11/h7H,1-6H2/p+1
InChIKeyIEGIUJRRGFFJNZ-UHFFFAOYSA-O
MW250.18 g/mol
LogP1.25
Rot. Bonds1

About 5-(bromomethyl)-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine

5-(bromomethyl)-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine (PubChem CID 3438380) has the molecular formula C8H14BrN2S+ and a molecular weight of 250.18 g/mol. Its IUPAC name is 5-(bromomethyl)-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine.

Molecular Properties

Compound Name5-(bromomethyl)-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine
PubChem CID3438380
Molecular FormulaC8H14BrN2S+
Molecular Weight250.18 g/mol
Exact Mass249.01
IUPAC Name5-(bromomethyl)-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine
SMILESBrCC1CNC(=[N+]2CCCC2)S1
InChIInChI=1S/C8H13BrN2S/c9-5-7-6-10-8(12-7)11-3-1-2-4-11/h7H,1-6H2/p+1
InChIKeyIEGIUJRRGFFJNZ-UHFFFAOYSA-O
XLogP1.25
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine?
The IUPAC name of 5-(bromomethyl)-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine (CID 3438380) is 5-(bromomethyl)-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine.
What is the SMILES notation for 5-(bromomethyl)-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine?
The canonical SMILES for 5-(bromomethyl)-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine is BrCC1CNC(=[N+]2CCCC2)S1.
What is the InChIKey of 5-(bromomethyl)-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine?
The InChIKey is IEGIUJRRGFFJNZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H13BrN2S/c9-5-7-6-10-8(12-7)11-3-1-2-4-11/h7H,1-6H2/p+1.
What are the key properties of 5-(bromomethyl)-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine?
5-(bromomethyl)-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine has a molecular weight of 250.18 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine is sourced from PubChem (CID 3438380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).