butyl [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate;nitric acid

C16H19Cl2N3O5S — CID 90672792

IUPACbutyl [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate;nitric acid
SMILESCCCCOC(=O)SC(Cn1ccnc1)c1ccc(Cl)cc1Cl.O=[N+]([O-])O
InChIInChI=1S/C16H18Cl2N2O2S.HNO3/c1-2-3-8-22-16(21)23-15(10-20-7-6-19-11-20)13-5-4-12(17)9-14(13)18;2-1(3)4/h4-7,9,11,15H,2-3,8,10H2,1H3;(H,2,3,4)
InChIKeyKLDIOEUJQPAUFM-UHFFFAOYSA-N
MW436.32 g/mol
LogP5.25
Rot. Bonds7

About butyl [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate;nitric acid

butyl [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate;nitric acid (PubChem CID 90672792) has the molecular formula C16H19Cl2N3O5S and a molecular weight of 436.32 g/mol. Its IUPAC name is butyl [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate;nitric acid.

Molecular Properties

Compound Namebutyl [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate;nitric acid
PubChem CID90672792
Molecular FormulaC16H19Cl2N3O5S
Molecular Weight436.32 g/mol
Exact Mass435.04
IUPAC Namebutyl [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate;nitric acid
SMILESCCCCOC(=O)SC(Cn1ccnc1)c1ccc(Cl)cc1Cl.O=[N+]([O-])O
InChIInChI=1S/C16H18Cl2N2O2S.HNO3/c1-2-3-8-22-16(21)23-15(10-20-7-6-19-11-20)13-5-4-12(17)9-14(13)18;2-1(3)4/h4-7,9,11,15H,2-3,8,10H2,1H3;(H,2,3,4)
InChIKeyKLDIOEUJQPAUFM-UHFFFAOYSA-N
XLogP5.25
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.32
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate;nitric acid?
The IUPAC name of butyl [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate;nitric acid (CID 90672792) is butyl [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate;nitric acid.
What is the SMILES notation for butyl [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate;nitric acid?
The canonical SMILES for butyl [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate;nitric acid is CCCCOC(=O)SC(Cn1ccnc1)c1ccc(Cl)cc1Cl.O=[N+]([O-])O.
What is the InChIKey of butyl [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate;nitric acid?
The InChIKey is KLDIOEUJQPAUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2O2S.HNO3/c1-2-3-8-22-16(21)23-15(10-20-7-6-19-11-20)13-5-4-12(17)9-14(13)18;2-1(3)4/h4-7,9,11,15H,2-3,8,10H2,1H3;(H,2,3,4).
What are the key properties of butyl [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate;nitric acid?
butyl [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate;nitric acid has a molecular weight of 436.32 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate;nitric acid is sourced from PubChem (CID 90672792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).