4-[(4-chlorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole;hydrochloride

C12H14Cl2N2S — CID 3076435

IUPAC4-[(4-chlorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole;hydrochloride
SMILESCc1[nH]cnc1CSCc1ccc(Cl)cc1.Cl
InChIInChI=1S/C12H13ClN2S.ClH/c1-9-12(15-8-14-9)7-16-6-10-2-4-11(13)5-3-10;/h2-5,8H,6-7H2,1H3,(H,14,15);1H
InChIKeyWKKHCWQWTZCZAE-UHFFFAOYSA-N
MW289.23 g/mol
LogP4.23
Rot. Bonds4

About 4-[(4-chlorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole;hydrochloride

4-[(4-chlorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole;hydrochloride (PubChem CID 3076435) has the molecular formula C12H14Cl2N2S and a molecular weight of 289.23 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole;hydrochloride.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole;hydrochloride
PubChem CID3076435
Molecular FormulaC12H14Cl2N2S
Molecular Weight289.23 g/mol
Exact Mass288.03
IUPAC Name4-[(4-chlorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole;hydrochloride
SMILESCc1[nH]cnc1CSCc1ccc(Cl)cc1.Cl
InChIInChI=1S/C12H13ClN2S.ClH/c1-9-12(15-8-14-9)7-16-6-10-2-4-11(13)5-3-10;/h2-5,8H,6-7H2,1H3,(H,14,15);1H
InChIKeyWKKHCWQWTZCZAE-UHFFFAOYSA-N
XLogP4.23
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole;hydrochloride?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole;hydrochloride (CID 3076435) is 4-[(4-chlorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole;hydrochloride.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole;hydrochloride?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole;hydrochloride is Cc1[nH]cnc1CSCc1ccc(Cl)cc1.Cl.
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole;hydrochloride?
The InChIKey is WKKHCWQWTZCZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S.ClH/c1-9-12(15-8-14-9)7-16-6-10-2-4-11(13)5-3-10;/h2-5,8H,6-7H2,1H3,(H,14,15);1H.
What are the key properties of 4-[(4-chlorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole;hydrochloride?
4-[(4-chlorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole;hydrochloride has a molecular weight of 289.23 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole;hydrochloride is sourced from PubChem (CID 3076435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).