2-[2-(chloromethyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole

C9H13ClN2S — CID 63390030

IUPAC2-[2-(chloromethyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole
SMILESCc1csc(N2CCCC2CCl)n1
InChIInChI=1S/C9H13ClN2S/c1-7-6-13-9(11-7)12-4-2-3-8(12)5-10/h6,8H,2-5H2,1H3
InChIKeyBSLILYFYBKBJRO-UHFFFAOYSA-N
MW216.74 g/mol
LogP2.66
Rot. Bonds2

About 2-[2-(chloromethyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole

2-[2-(chloromethyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole (PubChem CID 63390030) has the molecular formula C9H13ClN2S and a molecular weight of 216.74 g/mol. Its IUPAC name is 2-[2-(chloromethyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[2-(chloromethyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole
PubChem CID63390030
Molecular FormulaC9H13ClN2S
Molecular Weight216.74 g/mol
Exact Mass216.05
IUPAC Name2-[2-(chloromethyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole
SMILESCc1csc(N2CCCC2CCl)n1
InChIInChI=1S/C9H13ClN2S/c1-7-6-13-9(11-7)12-4-2-3-8(12)5-10/h6,8H,2-5H2,1H3
InChIKeyBSLILYFYBKBJRO-UHFFFAOYSA-N
XLogP2.66
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.74
LogP ≤ 52.66
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]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[2-(chloromethyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole (CID 63390030) is 2-[2-(chloromethyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[2-(chloromethyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[2-(chloromethyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole is Cc1csc(N2CCCC2CCl)n1.
What is the InChIKey of 2-[2-(chloromethyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole?
The InChIKey is BSLILYFYBKBJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2S/c1-7-6-13-9(11-7)12-4-2-3-8(12)5-10/h6,8H,2-5H2,1H3.
What are the key properties of 2-[2-(chloromethyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole?
2-[2-(chloromethyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole has a molecular weight of 216.74 g/mol, XLogP of 2.66, 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]-4-methyl-1,3-thiazole is sourced from PubChem (CID 63390030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).