2-(tert-butylsulfanylmethyl)-4,5-dihydro-1H-imidazole

C8H16N2S — CID 54134671

IUPAC2-(tert-butylsulfanylmethyl)-4,5-dihydro-1H-imidazole
SMILESCC(C)(C)SCC1=NCCN1
InChIInChI=1S/C8H16N2S/c1-8(2,3)11-6-7-9-4-5-10-7/h4-6H2,1-3H3,(H,9,10)
InChIKeyZNPQJMHJUUNXOY-UHFFFAOYSA-N
MW172.30 g/mol
LogP1.52
Rot. Bonds2

About 2-(tert-butylsulfanylmethyl)-4,5-dihydro-1H-imidazole

2-(tert-butylsulfanylmethyl)-4,5-dihydro-1H-imidazole (PubChem CID 54134671) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is 2-(tert-butylsulfanylmethyl)-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name2-(tert-butylsulfanylmethyl)-4,5-dihydro-1H-imidazole
PubChem CID54134671
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Name2-(tert-butylsulfanylmethyl)-4,5-dihydro-1H-imidazole
SMILESCC(C)(C)SCC1=NCCN1
InChIInChI=1S/C8H16N2S/c1-8(2,3)11-6-7-9-4-5-10-7/h4-6H2,1-3H3,(H,9,10)
InChIKeyZNPQJMHJUUNXOY-UHFFFAOYSA-N
XLogP1.52
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfanylmethyl)-4,5-dihydro-1H-imidazole?
The IUPAC name of 2-(tert-butylsulfanylmethyl)-4,5-dihydro-1H-imidazole (CID 54134671) is 2-(tert-butylsulfanylmethyl)-4,5-dihydro-1H-imidazole.
What is the SMILES notation for 2-(tert-butylsulfanylmethyl)-4,5-dihydro-1H-imidazole?
The canonical SMILES for 2-(tert-butylsulfanylmethyl)-4,5-dihydro-1H-imidazole is CC(C)(C)SCC1=NCCN1.
What is the InChIKey of 2-(tert-butylsulfanylmethyl)-4,5-dihydro-1H-imidazole?
The InChIKey is ZNPQJMHJUUNXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S/c1-8(2,3)11-6-7-9-4-5-10-7/h4-6H2,1-3H3,(H,9,10).
What are the key properties of 2-(tert-butylsulfanylmethyl)-4,5-dihydro-1H-imidazole?
2-(tert-butylsulfanylmethyl)-4,5-dihydro-1H-imidazole has a molecular weight of 172.30 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfanylmethyl)-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 54134671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).