tert-butylsulfanyl-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanone;nitric acid

C16H19Cl2N3O4S2 — CID 90672793

IUPACtert-butylsulfanyl-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanone;nitric acid
SMILESCC(C)(C)SC(=O)SC(Cn1ccnc1)c1ccc(Cl)cc1Cl.O=[N+]([O-])O
InChIInChI=1S/C16H18Cl2N2OS2.HNO3/c1-16(2,3)23-15(21)22-14(9-20-7-6-19-10-20)12-5-4-11(17)8-13(12)18;2-1(3)4/h4-8,10,14H,9H2,1-3H3;(H,2,3,4)
InChIKeyVCXZHOSBWXSDSZ-UHFFFAOYSA-N
MW452.39 g/mol
LogP5.97
Rot. Bonds4

About tert-butylsulfanyl-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanone;nitric acid

tert-butylsulfanyl-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanone;nitric acid (PubChem CID 90672793) has the molecular formula C16H19Cl2N3O4S2 and a molecular weight of 452.39 g/mol. Its IUPAC name is tert-butylsulfanyl-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanone;nitric acid.

Molecular Properties

Compound Nametert-butylsulfanyl-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanone;nitric acid
PubChem CID90672793
Molecular FormulaC16H19Cl2N3O4S2
Molecular Weight452.39 g/mol
Exact Mass451.02
IUPAC Nametert-butylsulfanyl-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanone;nitric acid
SMILESCC(C)(C)SC(=O)SC(Cn1ccnc1)c1ccc(Cl)cc1Cl.O=[N+]([O-])O
InChIInChI=1S/C16H18Cl2N2OS2.HNO3/c1-16(2,3)23-15(21)22-14(9-20-7-6-19-10-20)12-5-4-11(17)8-13(12)18;2-1(3)4/h4-8,10,14H,9H2,1-3H3;(H,2,3,4)
InChIKeyVCXZHOSBWXSDSZ-UHFFFAOYSA-N
XLogP5.97
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.39
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 tert-butylsulfanyl-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanone;nitric acid?
The IUPAC name of tert-butylsulfanyl-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanone;nitric acid (CID 90672793) is tert-butylsulfanyl-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanone;nitric acid.
What is the SMILES notation for tert-butylsulfanyl-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanone;nitric acid?
The canonical SMILES for tert-butylsulfanyl-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanone;nitric acid is CC(C)(C)SC(=O)SC(Cn1ccnc1)c1ccc(Cl)cc1Cl.O=[N+]([O-])O.
What is the InChIKey of tert-butylsulfanyl-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanone;nitric acid?
The InChIKey is VCXZHOSBWXSDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2OS2.HNO3/c1-16(2,3)23-15(21)22-14(9-20-7-6-19-10-20)12-5-4-11(17)8-13(12)18;2-1(3)4/h4-8,10,14H,9H2,1-3H3;(H,2,3,4).
What are the key properties of tert-butylsulfanyl-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanone;nitric acid?
tert-butylsulfanyl-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanone;nitric acid has a molecular weight of 452.39 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylsulfanyl-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanone;nitric acid is sourced from PubChem (CID 90672793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).