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

C16H15Cl2IN2S — CID 68568074

IUPAC(4S,5R)-4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide
SMILESCSC1=N[C@@H](c2ccccc2Cl)[C@@H](c2ccccc2Cl)N1.I
InChIInChI=1S/C16H14Cl2N2S.HI/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);1H/t14-,15+;
InChIKeyKHDAYTWLIAVOQA-KBGJBQQCSA-N
MW465.19 g/mol
LogP5.72
Rot. Bonds2

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

(4S,5R)-4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide (PubChem CID 68568074) has the molecular formula C16H15Cl2IN2S and a molecular weight of 465.19 g/mol. Its IUPAC name is (4S,5R)-4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide.

Molecular Properties

Compound Name(4S,5R)-4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide
PubChem CID68568074
Molecular FormulaC16H15Cl2IN2S
Molecular Weight465.19 g/mol
Exact Mass463.94
IUPAC Name(4S,5R)-4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide
SMILESCSC1=N[C@@H](c2ccccc2Cl)[C@@H](c2ccccc2Cl)N1.I
InChIInChI=1S/C16H14Cl2N2S.HI/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);1H/t14-,15+;
InChIKeyKHDAYTWLIAVOQA-KBGJBQQCSA-N
XLogP5.72
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.19
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide?
The IUPAC name of (4S,5R)-4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide (CID 68568074) is (4S,5R)-4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide.
What is the SMILES notation for (4S,5R)-4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide?
The canonical SMILES for (4S,5R)-4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide is CSC1=N[C@@H](c2ccccc2Cl)[C@@H](c2ccccc2Cl)N1.I.
What is the InChIKey of (4S,5R)-4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide?
The InChIKey is KHDAYTWLIAVOQA-KBGJBQQCSA-N. The full InChI is InChI=1S/C16H14Cl2N2S.HI/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);1H/t14-,15+;.
What are the key properties of (4S,5R)-4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide?
(4S,5R)-4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide has a molecular weight of 465.19 g/mol, XLogP of 5.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4,5-bis(2-chlorophenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide is sourced from PubChem (CID 68568074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).