5-(chloromethyl)-2-(thian-2-yl)-1H-imidazole

C9H13ClN2S — CID 80636907

IUPAC5-(chloromethyl)-2-(thian-2-yl)-1H-imidazole
SMILESClCc1cnc(C2CCCCS2)[nH]1
InChIInChI=1S/C9H13ClN2S/c10-5-7-6-11-9(12-7)8-3-1-2-4-13-8/h6,8H,1-5H2,(H,11,12)
InChIKeyMIPRVVZKRZKARV-UHFFFAOYSA-N
MW216.74 g/mol
LogP3.11
Rot. Bonds2

About 5-(chloromethyl)-2-(thian-2-yl)-1H-imidazole

5-(chloromethyl)-2-(thian-2-yl)-1H-imidazole (PubChem CID 80636907) has the molecular formula C9H13ClN2S and a molecular weight of 216.74 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(thian-2-yl)-1H-imidazole.

Molecular Properties

Compound Name5-(chloromethyl)-2-(thian-2-yl)-1H-imidazole
PubChem CID80636907
Molecular FormulaC9H13ClN2S
Molecular Weight216.74 g/mol
Exact Mass216.05
IUPAC Name5-(chloromethyl)-2-(thian-2-yl)-1H-imidazole
SMILESClCc1cnc(C2CCCCS2)[nH]1
InChIInChI=1S/C9H13ClN2S/c10-5-7-6-11-9(12-7)8-3-1-2-4-13-8/h6,8H,1-5H2,(H,11,12)
InChIKeyMIPRVVZKRZKARV-UHFFFAOYSA-N
XLogP3.11
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.74
LogP ≤ 53.11
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 5-(chloromethyl)-2-(thian-2-yl)-1H-imidazole?
The IUPAC name of 5-(chloromethyl)-2-(thian-2-yl)-1H-imidazole (CID 80636907) is 5-(chloromethyl)-2-(thian-2-yl)-1H-imidazole.
What is the SMILES notation for 5-(chloromethyl)-2-(thian-2-yl)-1H-imidazole?
The canonical SMILES for 5-(chloromethyl)-2-(thian-2-yl)-1H-imidazole is ClCc1cnc(C2CCCCS2)[nH]1.
What is the InChIKey of 5-(chloromethyl)-2-(thian-2-yl)-1H-imidazole?
The InChIKey is MIPRVVZKRZKARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2S/c10-5-7-6-11-9(12-7)8-3-1-2-4-13-8/h6,8H,1-5H2,(H,11,12).
What are the key properties of 5-(chloromethyl)-2-(thian-2-yl)-1H-imidazole?
5-(chloromethyl)-2-(thian-2-yl)-1H-imidazole has a molecular weight of 216.74 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(thian-2-yl)-1H-imidazole is sourced from PubChem (CID 80636907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).