2-[2-(4,4-difluorobut-3-enylsulfanyl)propyl]-1H-imidazole

C10H14F2N2S — CID 67757800

IUPAC2-[2-(4,4-difluorobut-3-enylsulfanyl)propyl]-1H-imidazole
SMILESCC(Cc1ncc[nH]1)SCCC=C(F)F
InChIInChI=1S/C10H14F2N2S/c1-8(7-10-13-4-5-14-10)15-6-2-3-9(11)12/h3-5,8H,2,6-7H2,1H3,(H,13,14)
InChIKeyLJTFVWCCZQBEFO-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.24
Rot. Bonds6

About 2-[2-(4,4-difluorobut-3-enylsulfanyl)propyl]-1H-imidazole

2-[2-(4,4-difluorobut-3-enylsulfanyl)propyl]-1H-imidazole (PubChem CID 67757800) has the molecular formula C10H14F2N2S and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-[2-(4,4-difluorobut-3-enylsulfanyl)propyl]-1H-imidazole.

Molecular Properties

Compound Name2-[2-(4,4-difluorobut-3-enylsulfanyl)propyl]-1H-imidazole
PubChem CID67757800
Molecular FormulaC10H14F2N2S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Name2-[2-(4,4-difluorobut-3-enylsulfanyl)propyl]-1H-imidazole
SMILESCC(Cc1ncc[nH]1)SCCC=C(F)F
InChIInChI=1S/C10H14F2N2S/c1-8(7-10-13-4-5-14-10)15-6-2-3-9(11)12/h3-5,8H,2,6-7H2,1H3,(H,13,14)
InChIKeyLJTFVWCCZQBEFO-UHFFFAOYSA-N
XLogP3.24
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-difluorobut-3-enylsulfanyl)propyl]-1H-imidazole?
The IUPAC name of 2-[2-(4,4-difluorobut-3-enylsulfanyl)propyl]-1H-imidazole (CID 67757800) is 2-[2-(4,4-difluorobut-3-enylsulfanyl)propyl]-1H-imidazole.
What is the SMILES notation for 2-[2-(4,4-difluorobut-3-enylsulfanyl)propyl]-1H-imidazole?
The canonical SMILES for 2-[2-(4,4-difluorobut-3-enylsulfanyl)propyl]-1H-imidazole is CC(Cc1ncc[nH]1)SCCC=C(F)F.
What is the InChIKey of 2-[2-(4,4-difluorobut-3-enylsulfanyl)propyl]-1H-imidazole?
The InChIKey is LJTFVWCCZQBEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N2S/c1-8(7-10-13-4-5-14-10)15-6-2-3-9(11)12/h3-5,8H,2,6-7H2,1H3,(H,13,14).
What are the key properties of 2-[2-(4,4-difluorobut-3-enylsulfanyl)propyl]-1H-imidazole?
2-[2-(4,4-difluorobut-3-enylsulfanyl)propyl]-1H-imidazole has a molecular weight of 232.30 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4-difluorobut-3-enylsulfanyl)propyl]-1H-imidazole is sourced from PubChem (CID 67757800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).