3-[2-(trifluoromethylsulfanyl)ethyl]-1H-imidazole-2-thione

C6H7F3N2S2 — CID 106431255

IUPAC3-[2-(trifluoromethylsulfanyl)ethyl]-1H-imidazole-2-thione
SMILESFC(F)(F)SCCn1cc[nH]c1=S
InChIInChI=1S/C6H7F3N2S2/c7-6(8,9)13-4-3-11-2-1-10-5(11)12/h1-2H,3-4H2,(H,10,12)
InChIKeyCLQYOLRHDSIZCL-UHFFFAOYSA-N
MW228.26 g/mol
LogP2.80
Rot. Bonds3

About 3-[2-(trifluoromethylsulfanyl)ethyl]-1H-imidazole-2-thione

3-[2-(trifluoromethylsulfanyl)ethyl]-1H-imidazole-2-thione (PubChem CID 106431255) has the molecular formula C6H7F3N2S2 and a molecular weight of 228.26 g/mol. Its IUPAC name is 3-[2-(trifluoromethylsulfanyl)ethyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[2-(trifluoromethylsulfanyl)ethyl]-1H-imidazole-2-thione
PubChem CID106431255
Molecular FormulaC6H7F3N2S2
Molecular Weight228.26 g/mol
Exact Mass228.00
IUPAC Name3-[2-(trifluoromethylsulfanyl)ethyl]-1H-imidazole-2-thione
SMILESFC(F)(F)SCCn1cc[nH]c1=S
InChIInChI=1S/C6H7F3N2S2/c7-6(8,9)13-4-3-11-2-1-10-5(11)12/h1-2H,3-4H2,(H,10,12)
InChIKeyCLQYOLRHDSIZCL-UHFFFAOYSA-N
XLogP2.80
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethylsulfanyl)ethyl]-1H-imidazole-2-thione?
The IUPAC name of 3-[2-(trifluoromethylsulfanyl)ethyl]-1H-imidazole-2-thione (CID 106431255) is 3-[2-(trifluoromethylsulfanyl)ethyl]-1H-imidazole-2-thione.
What is the SMILES notation for 3-[2-(trifluoromethylsulfanyl)ethyl]-1H-imidazole-2-thione?
The canonical SMILES for 3-[2-(trifluoromethylsulfanyl)ethyl]-1H-imidazole-2-thione is FC(F)(F)SCCn1cc[nH]c1=S.
What is the InChIKey of 3-[2-(trifluoromethylsulfanyl)ethyl]-1H-imidazole-2-thione?
The InChIKey is CLQYOLRHDSIZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N2S2/c7-6(8,9)13-4-3-11-2-1-10-5(11)12/h1-2H,3-4H2,(H,10,12).
What are the key properties of 3-[2-(trifluoromethylsulfanyl)ethyl]-1H-imidazole-2-thione?
3-[2-(trifluoromethylsulfanyl)ethyl]-1H-imidazole-2-thione has a molecular weight of 228.26 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethylsulfanyl)ethyl]-1H-imidazole-2-thione is sourced from PubChem (CID 106431255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).