4-(2-chloroethylsulfanylmethyl)-5-methyl-1H-imidazole;hydrochloride

C7H12Cl2N2S — CID 13217361

IUPAC4-(2-chloroethylsulfanylmethyl)-5-methyl-1H-imidazole;hydrochloride
SMILESCc1[nH]cnc1CSCCCl.Cl
InChIInChI=1S/C7H11ClN2S.ClH/c1-6-7(10-5-9-6)4-11-3-2-8;/h5H,2-4H2,1H3,(H,9,10);1H
InChIKeyBBJUWMZDVXICKN-UHFFFAOYSA-N
MW227.16 g/mol
LogP2.61
Rot. Bonds4

About 4-(2-chloroethylsulfanylmethyl)-5-methyl-1H-imidazole;hydrochloride

4-(2-chloroethylsulfanylmethyl)-5-methyl-1H-imidazole;hydrochloride (PubChem CID 13217361) has the molecular formula C7H12Cl2N2S and a molecular weight of 227.16 g/mol. Its IUPAC name is 4-(2-chloroethylsulfanylmethyl)-5-methyl-1H-imidazole;hydrochloride.

Molecular Properties

Compound Name4-(2-chloroethylsulfanylmethyl)-5-methyl-1H-imidazole;hydrochloride
PubChem CID13217361
Molecular FormulaC7H12Cl2N2S
Molecular Weight227.16 g/mol
Exact Mass226.01
IUPAC Name4-(2-chloroethylsulfanylmethyl)-5-methyl-1H-imidazole;hydrochloride
SMILESCc1[nH]cnc1CSCCCl.Cl
InChIInChI=1S/C7H11ClN2S.ClH/c1-6-7(10-5-9-6)4-11-3-2-8;/h5H,2-4H2,1H3,(H,9,10);1H
InChIKeyBBJUWMZDVXICKN-UHFFFAOYSA-N
XLogP2.61
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.16
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethylsulfanylmethyl)-5-methyl-1H-imidazole;hydrochloride?
The IUPAC name of 4-(2-chloroethylsulfanylmethyl)-5-methyl-1H-imidazole;hydrochloride (CID 13217361) is 4-(2-chloroethylsulfanylmethyl)-5-methyl-1H-imidazole;hydrochloride.
What is the SMILES notation for 4-(2-chloroethylsulfanylmethyl)-5-methyl-1H-imidazole;hydrochloride?
The canonical SMILES for 4-(2-chloroethylsulfanylmethyl)-5-methyl-1H-imidazole;hydrochloride is Cc1[nH]cnc1CSCCCl.Cl.
What is the InChIKey of 4-(2-chloroethylsulfanylmethyl)-5-methyl-1H-imidazole;hydrochloride?
The InChIKey is BBJUWMZDVXICKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2S.ClH/c1-6-7(10-5-9-6)4-11-3-2-8;/h5H,2-4H2,1H3,(H,9,10);1H.
What are the key properties of 4-(2-chloroethylsulfanylmethyl)-5-methyl-1H-imidazole;hydrochloride?
4-(2-chloroethylsulfanylmethyl)-5-methyl-1H-imidazole;hydrochloride has a molecular weight of 227.16 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethylsulfanylmethyl)-5-methyl-1H-imidazole;hydrochloride is sourced from PubChem (CID 13217361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).