1-[2-(2,4-dichlorophenyl)-2-prop-2-ynylsulfanylethyl]imidazole

C14H12Cl2N2S — CID 21402168

IUPAC1-[2-(2,4-dichlorophenyl)-2-prop-2-ynylsulfanylethyl]imidazole
SMILESC#CCSC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H12Cl2N2S/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h1,3-6,8,10,14H,7,9H2
InChIKeyALMRWCOLVWHBAO-UHFFFAOYSA-N
MW311.24 g/mol
LogP4.30
Rot. Bonds5

About 1-[2-(2,4-dichlorophenyl)-2-prop-2-ynylsulfanylethyl]imidazole

1-[2-(2,4-dichlorophenyl)-2-prop-2-ynylsulfanylethyl]imidazole (PubChem CID 21402168) has the molecular formula C14H12Cl2N2S and a molecular weight of 311.24 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)-2-prop-2-ynylsulfanylethyl]imidazole.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenyl)-2-prop-2-ynylsulfanylethyl]imidazole
PubChem CID21402168
Molecular FormulaC14H12Cl2N2S
Molecular Weight311.24 g/mol
Exact Mass310.01
IUPAC Name1-[2-(2,4-dichlorophenyl)-2-prop-2-ynylsulfanylethyl]imidazole
SMILESC#CCSC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H12Cl2N2S/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h1,3-6,8,10,14H,7,9H2
InChIKeyALMRWCOLVWHBAO-UHFFFAOYSA-N
XLogP4.30
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,4-dichlorophenyl)-2-propylsulfanylethyl]imidazole
CID 21402411
bis(1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole);nitric acid
CID 135290396
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole;1H-imidazole
CID 159216337
(1R)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethanol
CID 853401
1-[2-(3,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole
CID 21402379
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-hexylsulfanylmethanone
CID 21421010
S-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] octanethioate;oxalic acid
CID 90672791
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(2,4-dichlorophenyl)methoxysulfanyl]methanone
CID 21421028
1-[3-(2,4-dichlorophenyl)-3-pentylsulfanylpropyl]imidazole
CID 21415372
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(3,4-dichlorophenyl)methoxysulfanyl]methanone
CID 21420968
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(3,4-dichlorophenyl)ethyl]imidazole
CID 21402194
1-[4-(2-chlorophenyl)-2-(2,4-dichlorophenyl)butyl]imidazole
CID 3006905

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenyl)-2-prop-2-ynylsulfanylethyl]imidazole?
The IUPAC name of 1-[2-(2,4-dichlorophenyl)-2-prop-2-ynylsulfanylethyl]imidazole (CID 21402168) is 1-[2-(2,4-dichlorophenyl)-2-prop-2-ynylsulfanylethyl]imidazole.
What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)-2-prop-2-ynylsulfanylethyl]imidazole?
The canonical SMILES for 1-[2-(2,4-dichlorophenyl)-2-prop-2-ynylsulfanylethyl]imidazole is C#CCSC(Cn1ccnc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[2-(2,4-dichlorophenyl)-2-prop-2-ynylsulfanylethyl]imidazole?
The InChIKey is ALMRWCOLVWHBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2S/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h1,3-6,8,10,14H,7,9H2.
What are the key properties of 1-[2-(2,4-dichlorophenyl)-2-prop-2-ynylsulfanylethyl]imidazole?
1-[2-(2,4-dichlorophenyl)-2-prop-2-ynylsulfanylethyl]imidazole has a molecular weight of 311.24 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenyl)-2-prop-2-ynylsulfanylethyl]imidazole is sourced from PubChem (CID 21402168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).