1-[3-(2-chlorophenyl)sulfanyl-5-(4-fluorophenyl)-3-methylpentyl]imidazole

C21H22ClFN2S — CID 22762993

IUPAC1-[3-(2-chlorophenyl)sulfanyl-5-(4-fluorophenyl)-3-methylpentyl]imidazole
SMILESCC(CCc1ccc(F)cc1)(CCn1ccnc1)Sc1ccccc1Cl
InChIInChI=1S/C21H22ClFN2S/c1-21(12-14-25-15-13-24-16-25,26-20-5-3-2-4-19(20)22)11-10-17-6-8-18(23)9-7-17/h2-9,13,15-16H,10-12,14H2,1H3
InChIKeyXLDSDQYCEJPMPR-UHFFFAOYSA-N
MW388.94 g/mol
LogP6.25
Rot. Bonds8

About 1-[3-(2-chlorophenyl)sulfanyl-5-(4-fluorophenyl)-3-methylpentyl]imidazole

1-[3-(2-chlorophenyl)sulfanyl-5-(4-fluorophenyl)-3-methylpentyl]imidazole (PubChem CID 22762993) has the molecular formula C21H22ClFN2S and a molecular weight of 388.94 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)sulfanyl-5-(4-fluorophenyl)-3-methylpentyl]imidazole.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)sulfanyl-5-(4-fluorophenyl)-3-methylpentyl]imidazole
PubChem CID22762993
Molecular FormulaC21H22ClFN2S
Molecular Weight388.94 g/mol
Exact Mass388.12
IUPAC Name1-[3-(2-chlorophenyl)sulfanyl-5-(4-fluorophenyl)-3-methylpentyl]imidazole
SMILESCC(CCc1ccc(F)cc1)(CCn1ccnc1)Sc1ccccc1Cl
InChIInChI=1S/C21H22ClFN2S/c1-21(12-14-25-15-13-24-16-25,26-20-5-3-2-4-19(20)22)11-10-17-6-8-18(23)9-7-17/h2-9,13,15-16H,10-12,14H2,1H3
InChIKeyXLDSDQYCEJPMPR-UHFFFAOYSA-N
XLogP6.25
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.94
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)sulfanyl-5-(4-fluorophenyl)-3-methylpentyl]imidazole?
The IUPAC name of 1-[3-(2-chlorophenyl)sulfanyl-5-(4-fluorophenyl)-3-methylpentyl]imidazole (CID 22762993) is 1-[3-(2-chlorophenyl)sulfanyl-5-(4-fluorophenyl)-3-methylpentyl]imidazole.
What is the SMILES notation for 1-[3-(2-chlorophenyl)sulfanyl-5-(4-fluorophenyl)-3-methylpentyl]imidazole?
The canonical SMILES for 1-[3-(2-chlorophenyl)sulfanyl-5-(4-fluorophenyl)-3-methylpentyl]imidazole is CC(CCc1ccc(F)cc1)(CCn1ccnc1)Sc1ccccc1Cl.
What is the InChIKey of 1-[3-(2-chlorophenyl)sulfanyl-5-(4-fluorophenyl)-3-methylpentyl]imidazole?
The InChIKey is XLDSDQYCEJPMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2S/c1-21(12-14-25-15-13-24-16-25,26-20-5-3-2-4-19(20)22)11-10-17-6-8-18(23)9-7-17/h2-9,13,15-16H,10-12,14H2,1H3.
What are the key properties of 1-[3-(2-chlorophenyl)sulfanyl-5-(4-fluorophenyl)-3-methylpentyl]imidazole?
1-[3-(2-chlorophenyl)sulfanyl-5-(4-fluorophenyl)-3-methylpentyl]imidazole has a molecular weight of 388.94 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenyl)sulfanyl-5-(4-fluorophenyl)-3-methylpentyl]imidazole is sourced from PubChem (CID 22762993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).