2-(chloromethyl)-5-(3-methylthiophen-2-yl)-1H-imidazole

C9H9ClN2S — CID 116878147

IUPAC2-(chloromethyl)-5-(3-methylthiophen-2-yl)-1H-imidazole
SMILESCc1ccsc1-c1cnc(CCl)[nH]1
InChIInChI=1S/C9H9ClN2S/c1-6-2-3-13-9(6)7-5-11-8(4-10)12-7/h2-3,5H,4H2,1H3,(H,11,12)
InChIKeyFTCQEVWXXWAOQA-UHFFFAOYSA-N
MW212.71 g/mol
LogP3.19
Rot. Bonds2

About 2-(chloromethyl)-5-(3-methylthiophen-2-yl)-1H-imidazole

2-(chloromethyl)-5-(3-methylthiophen-2-yl)-1H-imidazole (PubChem CID 116878147) has the molecular formula C9H9ClN2S and a molecular weight of 212.71 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(3-methylthiophen-2-yl)-1H-imidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(3-methylthiophen-2-yl)-1H-imidazole
PubChem CID116878147
Molecular FormulaC9H9ClN2S
Molecular Weight212.71 g/mol
Exact Mass212.02
IUPAC Name2-(chloromethyl)-5-(3-methylthiophen-2-yl)-1H-imidazole
SMILESCc1ccsc1-c1cnc(CCl)[nH]1
InChIInChI=1S/C9H9ClN2S/c1-6-2-3-13-9(6)7-5-11-8(4-10)12-7/h2-3,5H,4H2,1H3,(H,11,12)
InChIKeyFTCQEVWXXWAOQA-UHFFFAOYSA-N
XLogP3.19
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.71
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(chloromethyl)-5-(3-methylthiophen-2-yl)-1H-imidazole?
The IUPAC name of 2-(chloromethyl)-5-(3-methylthiophen-2-yl)-1H-imidazole (CID 116878147) is 2-(chloromethyl)-5-(3-methylthiophen-2-yl)-1H-imidazole.
What is the SMILES notation for 2-(chloromethyl)-5-(3-methylthiophen-2-yl)-1H-imidazole?
The canonical SMILES for 2-(chloromethyl)-5-(3-methylthiophen-2-yl)-1H-imidazole is Cc1ccsc1-c1cnc(CCl)[nH]1.
What is the InChIKey of 2-(chloromethyl)-5-(3-methylthiophen-2-yl)-1H-imidazole?
The InChIKey is FTCQEVWXXWAOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2S/c1-6-2-3-13-9(6)7-5-11-8(4-10)12-7/h2-3,5H,4H2,1H3,(H,11,12).
What are the key properties of 2-(chloromethyl)-5-(3-methylthiophen-2-yl)-1H-imidazole?
2-(chloromethyl)-5-(3-methylthiophen-2-yl)-1H-imidazole has a molecular weight of 212.71 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(3-methylthiophen-2-yl)-1H-imidazole is sourced from PubChem (CID 116878147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).