[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] pentanedithioate;nitric acid

C16H19Cl2N3O3S2 — CID 88824801

IUPAC[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] pentanedithioate;nitric acid
SMILESCCCCC(=S)SC(c1ccc(Cl)cc1)C(Cl)n1ccnc1.O=[N+]([O-])O
InChIInChI=1S/C16H18Cl2N2S2.HNO3/c1-2-3-4-14(21)22-15(12-5-7-13(17)8-6-12)16(18)20-10-9-19-11-20;2-1(3)4/h5-11,15-16H,2-4H2,1H3;(H,2,3,4)
InChIKeyNUDPDNDVRXXTQO-UHFFFAOYSA-N
MW436.39 g/mol
LogP5.92
Rot. Bonds7

About [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] pentanedithioate;nitric acid

[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] pentanedithioate;nitric acid (PubChem CID 88824801) has the molecular formula C16H19Cl2N3O3S2 and a molecular weight of 436.39 g/mol. Its IUPAC name is [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] pentanedithioate;nitric acid.

Molecular Properties

Compound Name[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] pentanedithioate;nitric acid
PubChem CID88824801
Molecular FormulaC16H19Cl2N3O3S2
Molecular Weight436.39 g/mol
Exact Mass435.02
IUPAC Name[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] pentanedithioate;nitric acid
SMILESCCCCC(=S)SC(c1ccc(Cl)cc1)C(Cl)n1ccnc1.O=[N+]([O-])O
InChIInChI=1S/C16H18Cl2N2S2.HNO3/c1-2-3-4-14(21)22-15(12-5-7-13(17)8-6-12)16(18)20-10-9-19-11-20;2-1(3)4/h5-11,15-16H,2-4H2,1H3;(H,2,3,4)
InChIKeyNUDPDNDVRXXTQO-UHFFFAOYSA-N
XLogP5.92
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.39
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-phenylethanedithioate
CID 88825112
O-hexyl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate
CID 88824541
S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)ethanethioate
CID 88823868
S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpropanethioate
CID 88824708
[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-fluorobenzenecarbodithioate
CID 88824377
propan-2-yl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate
CID 88823445
O-[(4-methylphenyl)methyl] [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate
CID 88824618
1-[1-chloro-2-(4-chlorophenyl)-2-phenylsulfanylethyl]imidazole
CID 70637358
[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethoxy]-ethoxymethanethione
CID 88824443
1-[1-chloro-2-(4-chlorophenyl)-2-(3-chlorophenyl)sulfanylethyl]imidazole
CID 70636344
1-[1-chloro-2-(4-chlorophenyl)-2-thiophen-2-ylsulfanylethyl]imidazole
CID 70620777
S-[2-bromo-1-(4-bromophenyl)-2-imidazol-1-ylethyl] octanethioate
CID 88825118

Frequently Asked Questions

What is the IUPAC name of [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] pentanedithioate;nitric acid?
The IUPAC name of [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] pentanedithioate;nitric acid (CID 88824801) is [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] pentanedithioate;nitric acid.
What is the SMILES notation for [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] pentanedithioate;nitric acid?
The canonical SMILES for [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] pentanedithioate;nitric acid is CCCCC(=S)SC(c1ccc(Cl)cc1)C(Cl)n1ccnc1.O=[N+]([O-])O.
What is the InChIKey of [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] pentanedithioate;nitric acid?
The InChIKey is NUDPDNDVRXXTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2S2.HNO3/c1-2-3-4-14(21)22-15(12-5-7-13(17)8-6-12)16(18)20-10-9-19-11-20;2-1(3)4/h5-11,15-16H,2-4H2,1H3;(H,2,3,4).
What are the key properties of [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] pentanedithioate;nitric acid?
[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] pentanedithioate;nitric acid has a molecular weight of 436.39 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] pentanedithioate;nitric acid is sourced from PubChem (CID 88824801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).