1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]methyl]imidazole

C17H14Cl2N2S — CID 3011769

IUPAC1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]methyl]imidazole
SMILESClc1ccc(CSc2ccccc2Cn2ccnc2)cc1Cl
InChIInChI=1S/C17H14Cl2N2S/c18-15-6-5-13(9-16(15)19)11-22-17-4-2-1-3-14(17)10-21-8-7-20-12-21/h1-9,12H,10-11H2
InChIKeyHIXSCOXEULCUNF-UHFFFAOYSA-N
MW349.29 g/mol
LogP5.53
Rot. Bonds5

About 1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]methyl]imidazole

1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]methyl]imidazole (PubChem CID 3011769) has the molecular formula C17H14Cl2N2S and a molecular weight of 349.29 g/mol. Its IUPAC name is 1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]methyl]imidazole.

Molecular Properties

Compound Name1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]methyl]imidazole
PubChem CID3011769
Molecular FormulaC17H14Cl2N2S
Molecular Weight349.29 g/mol
Exact Mass348.03
IUPAC Name1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]methyl]imidazole
SMILESClc1ccc(CSc2ccccc2Cn2ccnc2)cc1Cl
InChIInChI=1S/C17H14Cl2N2S/c18-15-6-5-13(9-16(15)19)11-22-17-4-2-1-3-14(17)10-21-8-7-20-12-21/h1-9,12H,10-11H2
InChIKeyHIXSCOXEULCUNF-UHFFFAOYSA-N
XLogP5.53
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.29
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]methyl]imidazole?
The IUPAC name of 1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]methyl]imidazole (CID 3011769) is 1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]methyl]imidazole.
What is the SMILES notation for 1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]methyl]imidazole?
The canonical SMILES for 1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]methyl]imidazole is Clc1ccc(CSc2ccccc2Cn2ccnc2)cc1Cl.
What is the InChIKey of 1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]methyl]imidazole?
The InChIKey is HIXSCOXEULCUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2S/c18-15-6-5-13(9-16(15)19)11-22-17-4-2-1-3-14(17)10-21-8-7-20-12-21/h1-9,12H,10-11H2.
What are the key properties of 1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]methyl]imidazole?
1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]methyl]imidazole has a molecular weight of 349.29 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]methyl]imidazole is sourced from PubChem (CID 3011769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).