2-[2-(chloromethyl)pyrrolidin-1-yl]-1,3-thiazole

C8H11ClN2S — CID 63390029

IUPAC2-[2-(chloromethyl)pyrrolidin-1-yl]-1,3-thiazole
SMILESClCC1CCCN1c1nccs1
InChIInChI=1S/C8H11ClN2S/c9-6-7-2-1-4-11(7)8-10-3-5-12-8/h3,5,7H,1-2,4,6H2
InChIKeyVTWQJERCFKLQBK-UHFFFAOYSA-N
MW202.71 g/mol
LogP2.35
Rot. Bonds2

About 2-[2-(chloromethyl)pyrrolidin-1-yl]-1,3-thiazole

2-[2-(chloromethyl)pyrrolidin-1-yl]-1,3-thiazole (PubChem CID 63390029) has the molecular formula C8H11ClN2S and a molecular weight of 202.71 g/mol. Its IUPAC name is 2-[2-(chloromethyl)pyrrolidin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[2-(chloromethyl)pyrrolidin-1-yl]-1,3-thiazole
PubChem CID63390029
Molecular FormulaC8H11ClN2S
Molecular Weight202.71 g/mol
Exact Mass202.03
IUPAC Name2-[2-(chloromethyl)pyrrolidin-1-yl]-1,3-thiazole
SMILESClCC1CCCN1c1nccs1
InChIInChI=1S/C8H11ClN2S/c9-6-7-2-1-4-11(7)8-10-3-5-12-8/h3,5,7H,1-2,4,6H2
InChIKeyVTWQJERCFKLQBK-UHFFFAOYSA-N
XLogP2.35
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.71
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)pyrrolidin-1-yl]-1,3-thiazole?
The IUPAC name of 2-[2-(chloromethyl)pyrrolidin-1-yl]-1,3-thiazole (CID 63390029) is 2-[2-(chloromethyl)pyrrolidin-1-yl]-1,3-thiazole.
What is the SMILES notation for 2-[2-(chloromethyl)pyrrolidin-1-yl]-1,3-thiazole?
The canonical SMILES for 2-[2-(chloromethyl)pyrrolidin-1-yl]-1,3-thiazole is ClCC1CCCN1c1nccs1.
What is the InChIKey of 2-[2-(chloromethyl)pyrrolidin-1-yl]-1,3-thiazole?
The InChIKey is VTWQJERCFKLQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2S/c9-6-7-2-1-4-11(7)8-10-3-5-12-8/h3,5,7H,1-2,4,6H2.
What are the key properties of 2-[2-(chloromethyl)pyrrolidin-1-yl]-1,3-thiazole?
2-[2-(chloromethyl)pyrrolidin-1-yl]-1,3-thiazole has a molecular weight of 202.71 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)pyrrolidin-1-yl]-1,3-thiazole is sourced from PubChem (CID 63390029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).