4-tert-butyl-3-[2-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione

C13H22N2OS — CID 81335076

IUPAC4-tert-butyl-3-[2-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1CCC1CCCO1
InChIInChI=1S/C13H22N2OS/c1-13(2,3)11-9-14-12(17)15(11)7-6-10-5-4-8-16-10/h9-10H,4-8H2,1-3H3,(H,14,17)
InChIKeyRGKARIXHWDPZIA-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.41
Rot. Bonds3

About 4-tert-butyl-3-[2-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione

4-tert-butyl-3-[2-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione (PubChem CID 81335076) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 4-tert-butyl-3-[2-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-[2-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione
PubChem CID81335076
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name4-tert-butyl-3-[2-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1CCC1CCCO1
InChIInChI=1S/C13H22N2OS/c1-13(2,3)11-9-14-12(17)15(11)7-6-10-5-4-8-16-10/h9-10H,4-8H2,1-3H3,(H,14,17)
InChIKeyRGKARIXHWDPZIA-UHFFFAOYSA-N
XLogP3.41
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 53.41
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

3-[1-(oxolan-2-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64862976
3-(oxolan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863155
3-(oxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863558
3-[2-(oxolan-2-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64864333
4-tert-butyl-3-(oxolan-3-ylmethyl)-1H-imidazole-2-thione
CID 81334622
4-tert-butyl-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione
CID 81334815
4-ethyl-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione
CID 81334935
4-methyl-3-[2-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione
CID 81335077
5-methyl-3-[2-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione
CID 81335150
4-ethyl-3-[2-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione
CID 81335196
4-tert-butyl-3-(2-cyclopentyloxyethyl)-1H-imidazole-2-thione
CID 81335576
4-tert-butyl-3-(2-cyclohexyloxyethyl)-1H-imidazole-2-thione
CID 81335690

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-[2-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-[2-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione (CID 81335076) is 4-tert-butyl-3-[2-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-[2-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-[2-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione is CC(C)(C)c1c[nH]c(=S)n1CCC1CCCO1.
What is the InChIKey of 4-tert-butyl-3-[2-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione?
The InChIKey is RGKARIXHWDPZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-13(2,3)11-9-14-12(17)15(11)7-6-10-5-4-8-16-10/h9-10H,4-8H2,1-3H3,(H,14,17).
What are the key properties of 4-tert-butyl-3-[2-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione?
4-tert-butyl-3-[2-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione has a molecular weight of 254.40 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-[2-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione is sourced from PubChem (CID 81335076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).