1-[[2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]imidazole

C17H15ClN2S — CID 3011767

IUPAC1-[[2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]imidazole
SMILESClc1ccc(CSc2ccccc2Cn2ccnc2)cc1
InChIInChI=1S/C17H15ClN2S/c18-16-7-5-14(6-8-16)12-21-17-4-2-1-3-15(17)11-20-10-9-19-13-20/h1-10,13H,11-12H2
InChIKeyZJCXCLNNASHEON-UHFFFAOYSA-N
MW314.84 g/mol
LogP4.88
Rot. Bonds5

About 1-[[2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]imidazole

1-[[2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]imidazole (PubChem CID 3011767) has the molecular formula C17H15ClN2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 1-[[2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]imidazole.

Molecular Properties

Compound Name1-[[2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]imidazole
PubChem CID3011767
Molecular FormulaC17H15ClN2S
Molecular Weight314.84 g/mol
Exact Mass314.06
IUPAC Name1-[[2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]imidazole
SMILESClc1ccc(CSc2ccccc2Cn2ccnc2)cc1
InChIInChI=1S/C17H15ClN2S/c18-16-7-5-14(6-8-16)12-21-17-4-2-1-3-15(17)11-20-10-9-19-13-20/h1-10,13H,11-12H2
InChIKeyZJCXCLNNASHEON-UHFFFAOYSA-N
XLogP4.88
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]imidazole?
The IUPAC name of 1-[[2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]imidazole (CID 3011767) is 1-[[2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]imidazole.
What is the SMILES notation for 1-[[2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]imidazole?
The canonical SMILES for 1-[[2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]imidazole is Clc1ccc(CSc2ccccc2Cn2ccnc2)cc1.
What is the InChIKey of 1-[[2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]imidazole?
The InChIKey is ZJCXCLNNASHEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2S/c18-16-7-5-14(6-8-16)12-21-17-4-2-1-3-15(17)11-20-10-9-19-13-20/h1-10,13H,11-12H2.
What are the key properties of 1-[[2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]imidazole?
1-[[2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]imidazole has a molecular weight of 314.84 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]imidazole is sourced from PubChem (CID 3011767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).