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

C12H13Cl2N2S- — CID 53347275

IUPAC4-[(4-chlorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole chloride
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/p-1
InChIKeyWKKHCWQWTZCZAE-UHFFFAOYSA-M
MW288.22 g/mol
LogP0.81
Rot. Bonds4

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

4-[(4-chlorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole chloride (PubChem CID 53347275) has the molecular formula C12H13Cl2N2S- and a molecular weight of 288.22 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole chloride.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole chloride
PubChem CID53347275
Molecular FormulaC12H13Cl2N2S-
Molecular Weight288.22 g/mol
Exact Mass287.02
IUPAC Name4-[(4-chlorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole chloride
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/p-1
InChIKeyWKKHCWQWTZCZAE-UHFFFAOYSA-M
XLogP0.81
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 50.81
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 chloride?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole chloride (CID 53347275) is 4-[(4-chlorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole chloride.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole chloride?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole chloride is Cc1[nH]cnc1CSCc1ccc(Cl)cc1.[Cl-].
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole chloride?
The InChIKey is WKKHCWQWTZCZAE-UHFFFAOYSA-M. 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/p-1.
What are the key properties of 4-[(4-chlorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole chloride?
4-[(4-chlorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole chloride has a molecular weight of 288.22 g/mol, XLogP of 0.81, 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 chloride is sourced from PubChem (CID 53347275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).