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

C16H18Cl2N2OS2 — CID 90672794

IUPACtert-butylsulfanyl-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanone
SMILESCC(C)(C)SC(=O)SC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H18Cl2N2OS2/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/h4-8,10,14H,9H2,1-3H3
InChIKeyCJEPDVTVQXGCOC-UHFFFAOYSA-N
MW389.37 g/mol
LogP6.32
Rot. Bonds4

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

tert-butylsulfanyl-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanone (PubChem CID 90672794) has the molecular formula C16H18Cl2N2OS2 and a molecular weight of 389.37 g/mol. Its IUPAC name is tert-butylsulfanyl-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanone.

Molecular Properties

Compound Nametert-butylsulfanyl-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanone
PubChem CID90672794
Molecular FormulaC16H18Cl2N2OS2
Molecular Weight389.37 g/mol
Exact Mass388.02
IUPAC Nametert-butylsulfanyl-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanone
SMILESCC(C)(C)SC(=O)SC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H18Cl2N2OS2/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/h4-8,10,14H,9H2,1-3H3
InChIKeyCJEPDVTVQXGCOC-UHFFFAOYSA-N
XLogP6.32
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.37
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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?
The IUPAC name of tert-butylsulfanyl-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanone (CID 90672794) is tert-butylsulfanyl-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanone.
What is the SMILES notation for tert-butylsulfanyl-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanone?
The canonical SMILES for tert-butylsulfanyl-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanone is CC(C)(C)SC(=O)SC(Cn1ccnc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of tert-butylsulfanyl-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanone?
The InChIKey is CJEPDVTVQXGCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2OS2/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/h4-8,10,14H,9H2,1-3H3.
What are the key properties of tert-butylsulfanyl-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanone?
tert-butylsulfanyl-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanone has a molecular weight of 389.37 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylsulfanyl-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanone is sourced from PubChem (CID 90672794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).