1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole;hydrochloride

C15H18Cl2N2S2 — CID 11610203

IUPAC1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole;hydrochloride
SMILESCl.Clc1ccc(CCC2(Cn3ccnc3)SCCS2)cc1
InChIInChI=1S/C15H17ClN2S2.ClH/c16-14-3-1-13(2-4-14)5-6-15(19-9-10-20-15)11-18-8-7-17-12-18;/h1-4,7-8,12H,5-6,9-11H2;1H
InChIKeyDJBGRCOOQBULMJ-UHFFFAOYSA-N
MW361.36 g/mol
LogP4.77
Rot. Bonds5

About 1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole;hydrochloride

1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole;hydrochloride (PubChem CID 11610203) has the molecular formula C15H18Cl2N2S2 and a molecular weight of 361.36 g/mol. Its IUPAC name is 1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole;hydrochloride.

Molecular Properties

Compound Name1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole;hydrochloride
PubChem CID11610203
Molecular FormulaC15H18Cl2N2S2
Molecular Weight361.36 g/mol
Exact Mass360.03
IUPAC Name1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole;hydrochloride
SMILESCl.Clc1ccc(CCC2(Cn3ccnc3)SCCS2)cc1
InChIInChI=1S/C15H17ClN2S2.ClH/c16-14-3-1-13(2-4-14)5-6-15(19-9-10-20-15)11-18-8-7-17-12-18;/h1-4,7-8,12H,5-6,9-11H2;1H
InChIKeyDJBGRCOOQBULMJ-UHFFFAOYSA-N
XLogP4.77
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole;hydrochloride?
The IUPAC name of 1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole;hydrochloride (CID 11610203) is 1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole;hydrochloride.
What is the SMILES notation for 1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole;hydrochloride?
The canonical SMILES for 1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole;hydrochloride is Cl.Clc1ccc(CCC2(Cn3ccnc3)SCCS2)cc1.
What is the InChIKey of 1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole;hydrochloride?
The InChIKey is DJBGRCOOQBULMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2S2.ClH/c16-14-3-1-13(2-4-14)5-6-15(19-9-10-20-15)11-18-8-7-17-12-18;/h1-4,7-8,12H,5-6,9-11H2;1H.
What are the key properties of 1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole;hydrochloride?
1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole;hydrochloride has a molecular weight of 361.36 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole;hydrochloride is sourced from PubChem (CID 11610203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).