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

C20H20Cl2N2S — CID 3011771

IUPAC1-[1-[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]butyl]imidazole
SMILESCCCC(c1ccccc1SCc1ccc(Cl)c(Cl)c1)n1ccnc1
InChIInChI=1S/C20H20Cl2N2S/c1-2-5-19(24-11-10-23-14-24)16-6-3-4-7-20(16)25-13-15-8-9-17(21)18(22)12-15/h3-4,6-12,14,19H,2,5,13H2,1H3
InChIKeySDTXUHZMQCAWCW-UHFFFAOYSA-N
MW391.37 g/mol
LogP6.87
Rot. Bonds7

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

1-[1-[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]butyl]imidazole (PubChem CID 3011771) has the molecular formula C20H20Cl2N2S and a molecular weight of 391.37 g/mol. Its IUPAC name is 1-[1-[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]butyl]imidazole.

Molecular Properties

Compound Name1-[1-[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]butyl]imidazole
PubChem CID3011771
Molecular FormulaC20H20Cl2N2S
Molecular Weight391.37 g/mol
Exact Mass390.07
IUPAC Name1-[1-[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]butyl]imidazole
SMILESCCCC(c1ccccc1SCc1ccc(Cl)c(Cl)c1)n1ccnc1
InChIInChI=1S/C20H20Cl2N2S/c1-2-5-19(24-11-10-23-14-24)16-6-3-4-7-20(16)25-13-15-8-9-17(21)18(22)12-15/h3-4,6-12,14,19H,2,5,13H2,1H3
InChIKeySDTXUHZMQCAWCW-UHFFFAOYSA-N
XLogP6.87
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.37
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]butyl]imidazole?
The IUPAC name of 1-[1-[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]butyl]imidazole (CID 3011771) is 1-[1-[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]butyl]imidazole.
What is the SMILES notation for 1-[1-[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]butyl]imidazole?
The canonical SMILES for 1-[1-[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]butyl]imidazole is CCCC(c1ccccc1SCc1ccc(Cl)c(Cl)c1)n1ccnc1.
What is the InChIKey of 1-[1-[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]butyl]imidazole?
The InChIKey is SDTXUHZMQCAWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2S/c1-2-5-19(24-11-10-23-14-24)16-6-3-4-7-20(16)25-13-15-8-9-17(21)18(22)12-15/h3-4,6-12,14,19H,2,5,13H2,1H3.
What are the key properties of 1-[1-[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]butyl]imidazole?
1-[1-[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]butyl]imidazole has a molecular weight of 391.37 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]butyl]imidazole is sourced from PubChem (CID 3011771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).