1-[2,2-bis[(4-chlorophenyl)sulfanyl]ethyl]imidazole

C17H14Cl2N2S2 — CID 13320314

IUPAC1-[2,2-bis[(4-chlorophenyl)sulfanyl]ethyl]imidazole
SMILESClc1ccc(SC(Cn2ccnc2)Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H14Cl2N2S2/c18-13-1-5-15(6-2-13)22-17(11-21-10-9-20-12-21)23-16-7-3-14(19)4-8-16/h1-10,12,17H,11H2
InChIKeyMLZRRGPRDBHSEN-UHFFFAOYSA-N
MW381.35 g/mol
LogP6.10
Rot. Bonds6

About 1-[2,2-bis[(4-chlorophenyl)sulfanyl]ethyl]imidazole

1-[2,2-bis[(4-chlorophenyl)sulfanyl]ethyl]imidazole (PubChem CID 13320314) has the molecular formula C17H14Cl2N2S2 and a molecular weight of 381.35 g/mol. Its IUPAC name is 1-[2,2-bis[(4-chlorophenyl)sulfanyl]ethyl]imidazole.

Molecular Properties

Compound Name1-[2,2-bis[(4-chlorophenyl)sulfanyl]ethyl]imidazole
PubChem CID13320314
Molecular FormulaC17H14Cl2N2S2
Molecular Weight381.35 g/mol
Exact Mass380.00
IUPAC Name1-[2,2-bis[(4-chlorophenyl)sulfanyl]ethyl]imidazole
SMILESClc1ccc(SC(Cn2ccnc2)Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H14Cl2N2S2/c18-13-1-5-15(6-2-13)22-17(11-21-10-9-20-12-21)23-16-7-3-14(19)4-8-16/h1-10,12,17H,11H2
InChIKeyMLZRRGPRDBHSEN-UHFFFAOYSA-N
XLogP6.10
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.35
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-Chlorophenyl)sulfanylethyl]imidazole
CID 762587
1-[4-(4-Chlorophenyl)sulfanylbutyl]imidazole
CID 2922879
1H-Imidazole, 1-(2-((2-((4-chlorophenyl)thio)ethyl)thio)-2-(2,4-dichlorophenyl)ethyl)-
CID 3054921
1-[2-(4-Chlorophenyl)sulfanylethyl]-2-methyl-5-nitroimidazole
CID 85838762
1-[(4,6-dichloro-2H-thiochromen-3-yl)methyl]imidazole
CID 145980979
Cambridge id 7017928
CID 2924106
1-[1,1,2,2-Tetrafluoro-2-(4-chlorophenylthio)ethyl]-1H-imidazole
CID 130318736
Cambridge id 7011415
CID 5151069
1-[4-(3,4-Dichlorophenyl)sulfanyl-4-(4-fluorophenyl)butyl]imidazole
CID 20365192
1-[2-(4-Chlorophenyl)sulfanyl-4-(4-fluorophenyl)butyl]imidazole
CID 20365260
1-[4-(4-Fluorophenyl)-2-(2,4,6-trichlorophenyl)sulfanylbutyl]imidazole
CID 20365298
1-[2-(2-Chlorophenyl)sulfanyl-4-(4-fluorophenyl)butyl]imidazole
CID 20365310

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis[(4-chlorophenyl)sulfanyl]ethyl]imidazole?
The IUPAC name of 1-[2,2-bis[(4-chlorophenyl)sulfanyl]ethyl]imidazole (CID 13320314) is 1-[2,2-bis[(4-chlorophenyl)sulfanyl]ethyl]imidazole.
What is the SMILES notation for 1-[2,2-bis[(4-chlorophenyl)sulfanyl]ethyl]imidazole?
The canonical SMILES for 1-[2,2-bis[(4-chlorophenyl)sulfanyl]ethyl]imidazole is Clc1ccc(SC(Cn2ccnc2)Sc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[2,2-bis[(4-chlorophenyl)sulfanyl]ethyl]imidazole?
The InChIKey is MLZRRGPRDBHSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2S2/c18-13-1-5-15(6-2-13)22-17(11-21-10-9-20-12-21)23-16-7-3-14(19)4-8-16/h1-10,12,17H,11H2.
What are the key properties of 1-[2,2-bis[(4-chlorophenyl)sulfanyl]ethyl]imidazole?
1-[2,2-bis[(4-chlorophenyl)sulfanyl]ethyl]imidazole has a molecular weight of 381.35 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis[(4-chlorophenyl)sulfanyl]ethyl]imidazole is sourced from PubChem (CID 13320314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).