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

C20H20ClFN2S — CID 22762969

IUPAC1-[3-(2-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-3-methylbutyl]imidazole
SMILESCC(CCn1ccnc1)(Cc1ccc(F)cc1)Sc1ccccc1Cl
InChIInChI=1S/C20H20ClFN2S/c1-20(10-12-24-13-11-23-15-24,14-16-6-8-17(22)9-7-16)25-19-5-3-2-4-18(19)21/h2-9,11,13,15H,10,12,14H2,1H3
InChIKeyWEGBMSCTLJMPIT-UHFFFAOYSA-N
MW374.91 g/mol
LogP5.86
Rot. Bonds7

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

1-[3-(2-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-3-methylbutyl]imidazole (PubChem CID 22762969) has the molecular formula C20H20ClFN2S and a molecular weight of 374.91 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-3-methylbutyl]imidazole.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-3-methylbutyl]imidazole
PubChem CID22762969
Molecular FormulaC20H20ClFN2S
Molecular Weight374.91 g/mol
Exact Mass374.10
IUPAC Name1-[3-(2-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-3-methylbutyl]imidazole
SMILESCC(CCn1ccnc1)(Cc1ccc(F)cc1)Sc1ccccc1Cl
InChIInChI=1S/C20H20ClFN2S/c1-20(10-12-24-13-11-23-15-24,14-16-6-8-17(22)9-7-16)25-19-5-3-2-4-18(19)21/h2-9,11,13,15H,10,12,14H2,1H3
InChIKeyWEGBMSCTLJMPIT-UHFFFAOYSA-N
XLogP5.86
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.91
LogP ≤ 55.86
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-4-(4-fluorophenyl)-3-methylbutyl]imidazole?
The IUPAC name of 1-[3-(2-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-3-methylbutyl]imidazole (CID 22762969) is 1-[3-(2-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-3-methylbutyl]imidazole.
What is the SMILES notation for 1-[3-(2-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-3-methylbutyl]imidazole?
The canonical SMILES for 1-[3-(2-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-3-methylbutyl]imidazole is CC(CCn1ccnc1)(Cc1ccc(F)cc1)Sc1ccccc1Cl.
What is the InChIKey of 1-[3-(2-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-3-methylbutyl]imidazole?
The InChIKey is WEGBMSCTLJMPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2S/c1-20(10-12-24-13-11-23-15-24,14-16-6-8-17(22)9-7-16)25-19-5-3-2-4-18(19)21/h2-9,11,13,15H,10,12,14H2,1H3.
What are the key properties of 1-[3-(2-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-3-methylbutyl]imidazole?
1-[3-(2-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-3-methylbutyl]imidazole has a molecular weight of 374.91 g/mol, XLogP of 5.86, 7 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-4-(4-fluorophenyl)-3-methylbutyl]imidazole is sourced from PubChem (CID 22762969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).