(4R,5S)-4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole

C16H14Cl2N2S — CID 68568075

IUPAC(4R,5S)-4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole
SMILESCSC1=N[C@H](c2ccccc2Cl)[C@H](c2ccccc2Cl)N1
InChIInChI=1S/C16H14Cl2N2S/c1-21-16-19-14(10-6-2-4-8-12(10)17)15(20-16)11-7-3-5-9-13(11)18/h2-9,14-15H,1H3,(H,19,20)/t14-,15+
InChIKeyXUFKLDBRKAYSHX-GASCZTMLSA-N
MW337.28 g/mol
LogP5.10
Rot. Bonds2

About (4R,5S)-4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole

(4R,5S)-4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole (PubChem CID 68568075) has the molecular formula C16H14Cl2N2S and a molecular weight of 337.28 g/mol. Its IUPAC name is (4R,5S)-4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name(4R,5S)-4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole
PubChem CID68568075
Molecular FormulaC16H14Cl2N2S
Molecular Weight337.28 g/mol
Exact Mass336.03
IUPAC Name(4R,5S)-4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole
SMILESCSC1=N[C@H](c2ccccc2Cl)[C@H](c2ccccc2Cl)N1
InChIInChI=1S/C16H14Cl2N2S/c1-21-16-19-14(10-6-2-4-8-12(10)17)15(20-16)11-7-3-5-9-13(11)18/h2-9,14-15H,1H3,(H,19,20)/t14-,15+
InChIKeyXUFKLDBRKAYSHX-GASCZTMLSA-N
XLogP5.10
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.28
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole?
The IUPAC name of (4R,5S)-4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole (CID 68568075) is (4R,5S)-4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole.
What is the SMILES notation for (4R,5S)-4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole?
The canonical SMILES for (4R,5S)-4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole is CSC1=N[C@H](c2ccccc2Cl)[C@H](c2ccccc2Cl)N1.
What is the InChIKey of (4R,5S)-4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole?
The InChIKey is XUFKLDBRKAYSHX-GASCZTMLSA-N. The full InChI is InChI=1S/C16H14Cl2N2S/c1-21-16-19-14(10-6-2-4-8-12(10)17)15(20-16)11-7-3-5-9-13(11)18/h2-9,14-15H,1H3,(H,19,20)/t14-,15+.
What are the key properties of (4R,5S)-4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole?
(4R,5S)-4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole has a molecular weight of 337.28 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 68568075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).