O-ethyl 3-(2,4-dichlorophenyl)-2-(1H-imidazol-2-yl)butanethioate

C15H16Cl2N2OS — CID 88692644

IUPACO-ethyl 3-(2,4-dichlorophenyl)-2-(1H-imidazol-2-yl)butanethioate
SMILESCCOC(=S)C(c1ncc[nH]1)C(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H16Cl2N2OS/c1-3-20-15(21)13(14-18-6-7-19-14)9(2)11-5-4-10(16)8-12(11)17/h4-9,13H,3H2,1-2H3,(H,18,19)
InChIKeyFSGSSBPAQVMFFI-UHFFFAOYSA-N
MW343.28 g/mol
LogP4.97
Rot. Bonds5

About O-ethyl 3-(2,4-dichlorophenyl)-2-(1H-imidazol-2-yl)butanethioate

O-ethyl 3-(2,4-dichlorophenyl)-2-(1H-imidazol-2-yl)butanethioate (PubChem CID 88692644) has the molecular formula C15H16Cl2N2OS and a molecular weight of 343.28 g/mol. Its IUPAC name is O-ethyl 3-(2,4-dichlorophenyl)-2-(1H-imidazol-2-yl)butanethioate.

Molecular Properties

Compound NameO-ethyl 3-(2,4-dichlorophenyl)-2-(1H-imidazol-2-yl)butanethioate
PubChem CID88692644
Molecular FormulaC15H16Cl2N2OS
Molecular Weight343.28 g/mol
Exact Mass342.04
IUPAC NameO-ethyl 3-(2,4-dichlorophenyl)-2-(1H-imidazol-2-yl)butanethioate
SMILESCCOC(=S)C(c1ncc[nH]1)C(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H16Cl2N2OS/c1-3-20-15(21)13(14-18-6-7-19-14)9(2)11-5-4-10(16)8-12(11)17/h4-9,13H,3H2,1-2H3,(H,18,19)
InChIKeyFSGSSBPAQVMFFI-UHFFFAOYSA-N
XLogP4.97
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]-1H-imidazole
CID 69257218
3-(2,4-dichlorophenyl)-2-methylbutanethioamide
CID 83928346
2-(4-chloro-2-methylsulfanylphenyl)-2-(1H-imidazol-2-yl)ethanol
CID 70278030
2-(2,4-dichlorophenyl)pentan-3-ol
CID 79297929
[(2,5-dichlorophenyl)-(1H-imidazol-2-yl)methyl]hydrazine
CID 105252174
2-(2,4-dichlorophenyl)-3-methylpentan-1-amine
CID 79446296
2-(2,4-dichlorophenyl)hexan-3-amine
CID 83048374
ethyl 3-[1-(2,4-dichlorophenyl)ethylamino]propanoate
CID 43242641
2-(2,4-dichlorophenyl)-1-(2-methyl-3-pyridinyl)propan-1-ol
CID 54314992
(4-ethoxy-3-methylphenyl)-(1H-imidazol-2-yl)methanamine
CID 116835162
1-(2,4-dichlorophenyl)-3-methylhexan-1-ol
CID 65151033
ethyl 4-chloro-4-(2,4-dichlorophenyl)butanoate
CID 82366891

Frequently Asked Questions

What is the IUPAC name of O-ethyl 3-(2,4-dichlorophenyl)-2-(1H-imidazol-2-yl)butanethioate?
The IUPAC name of O-ethyl 3-(2,4-dichlorophenyl)-2-(1H-imidazol-2-yl)butanethioate (CID 88692644) is O-ethyl 3-(2,4-dichlorophenyl)-2-(1H-imidazol-2-yl)butanethioate.
What is the SMILES notation for O-ethyl 3-(2,4-dichlorophenyl)-2-(1H-imidazol-2-yl)butanethioate?
The canonical SMILES for O-ethyl 3-(2,4-dichlorophenyl)-2-(1H-imidazol-2-yl)butanethioate is CCOC(=S)C(c1ncc[nH]1)C(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of O-ethyl 3-(2,4-dichlorophenyl)-2-(1H-imidazol-2-yl)butanethioate?
The InChIKey is FSGSSBPAQVMFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2OS/c1-3-20-15(21)13(14-18-6-7-19-14)9(2)11-5-4-10(16)8-12(11)17/h4-9,13H,3H2,1-2H3,(H,18,19).
What are the key properties of O-ethyl 3-(2,4-dichlorophenyl)-2-(1H-imidazol-2-yl)butanethioate?
O-ethyl 3-(2,4-dichlorophenyl)-2-(1H-imidazol-2-yl)butanethioate has a molecular weight of 343.28 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 3-(2,4-dichlorophenyl)-2-(1H-imidazol-2-yl)butanethioate is sourced from PubChem (CID 88692644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).