2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]imidazole

C12H9ClN2S2 — CID 90303489

IUPAC2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]imidazole
SMILESClc1ccccc1C1CSC(=C2N=CC=N2)S1
InChIInChI=1S/C12H9ClN2S2/c13-9-4-2-1-3-8(9)10-7-16-12(17-10)11-14-5-6-15-11/h1-6,10H,7H2
InChIKeyQAIPMEXGUGYCDJ-UHFFFAOYSA-N
MW280.81 g/mol
LogP4.14
Rot. Bonds1

About 2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]imidazole

2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]imidazole (PubChem CID 90303489) has the molecular formula C12H9ClN2S2 and a molecular weight of 280.81 g/mol. Its IUPAC name is 2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]imidazole.

Molecular Properties

Compound Name2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]imidazole
PubChem CID90303489
Molecular FormulaC12H9ClN2S2
Molecular Weight280.81 g/mol
Exact Mass279.99
IUPAC Name2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]imidazole
SMILESClc1ccccc1C1CSC(=C2N=CC=N2)S1
InChIInChI=1S/C12H9ClN2S2/c13-9-4-2-1-3-8(9)10-7-16-12(17-10)11-14-5-6-15-11/h1-6,10H,7H2
InChIKeyQAIPMEXGUGYCDJ-UHFFFAOYSA-N
XLogP4.14
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.81
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]imidazole?
The IUPAC name of 2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]imidazole (CID 90303489) is 2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]imidazole.
What is the SMILES notation for 2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]imidazole?
The canonical SMILES for 2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]imidazole is Clc1ccccc1C1CSC(=C2N=CC=N2)S1.
What is the InChIKey of 2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]imidazole?
The InChIKey is QAIPMEXGUGYCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2S2/c13-9-4-2-1-3-8(9)10-7-16-12(17-10)11-14-5-6-15-11/h1-6,10H,7H2.
What are the key properties of 2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]imidazole?
2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]imidazole has a molecular weight of 280.81 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]imidazole is sourced from PubChem (CID 90303489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).