1-[1-(4-chlorophenyl)sulfanyl-2-phenylethyl]imidazole

C17H15ClN2S — CID 71324262

IUPAC1-[1-(4-chlorophenyl)sulfanyl-2-phenylethyl]imidazole
SMILESClc1ccc(SC(Cc2ccccc2)n2ccnc2)cc1
InChIInChI=1S/C17H15ClN2S/c18-15-6-8-16(9-7-15)21-17(20-11-10-19-13-20)12-14-4-2-1-3-5-14/h1-11,13,17H,12H2
InChIKeySMYSIJSZJDDXEB-UHFFFAOYSA-N
MW314.84 g/mol
LogP5.07
Rot. Bonds5

About 1-[1-(4-chlorophenyl)sulfanyl-2-phenylethyl]imidazole

1-[1-(4-chlorophenyl)sulfanyl-2-phenylethyl]imidazole (PubChem CID 71324262) has the molecular formula C17H15ClN2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)sulfanyl-2-phenylethyl]imidazole.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)sulfanyl-2-phenylethyl]imidazole
PubChem CID71324262
Molecular FormulaC17H15ClN2S
Molecular Weight314.84 g/mol
Exact Mass314.06
IUPAC Name1-[1-(4-chlorophenyl)sulfanyl-2-phenylethyl]imidazole
SMILESClc1ccc(SC(Cc2ccccc2)n2ccnc2)cc1
InChIInChI=1S/C17H15ClN2S/c18-15-6-8-16(9-7-15)21-17(20-11-10-19-13-20)12-14-4-2-1-3-5-14/h1-11,13,17H,12H2
InChIKeySMYSIJSZJDDXEB-UHFFFAOYSA-N
XLogP5.07
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.84
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)sulfanyl-2-phenylethyl]imidazole?
The IUPAC name of 1-[1-(4-chlorophenyl)sulfanyl-2-phenylethyl]imidazole (CID 71324262) is 1-[1-(4-chlorophenyl)sulfanyl-2-phenylethyl]imidazole.
What is the SMILES notation for 1-[1-(4-chlorophenyl)sulfanyl-2-phenylethyl]imidazole?
The canonical SMILES for 1-[1-(4-chlorophenyl)sulfanyl-2-phenylethyl]imidazole is Clc1ccc(SC(Cc2ccccc2)n2ccnc2)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)sulfanyl-2-phenylethyl]imidazole?
The InChIKey is SMYSIJSZJDDXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2S/c18-15-6-8-16(9-7-15)21-17(20-11-10-19-13-20)12-14-4-2-1-3-5-14/h1-11,13,17H,12H2.
What are the key properties of 1-[1-(4-chlorophenyl)sulfanyl-2-phenylethyl]imidazole?
1-[1-(4-chlorophenyl)sulfanyl-2-phenylethyl]imidazole has a molecular weight of 314.84 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)sulfanyl-2-phenylethyl]imidazole is sourced from PubChem (CID 71324262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).