1-(2-tert-butylphenoxy)-3-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylpropan-2-ol

C23H34N2O3S — CID 46699652

IUPAC1-(2-tert-butylphenoxy)-3-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylpropan-2-ol
SMILESCc1nc(SCC(O)COc2ccccc2C(C)(C)C)n(CC2CCCO2)c1C
InChIInChI=1S/C23H34N2O3S/c1-16-17(2)25(13-19-9-8-12-27-19)22(24-16)29-15-18(26)14-28-21-11-7-6-10-20(21)23(3,4)5/h6-7,10-11,18-19,26H,8-9,12-15H2,1-5H3
InChIKeyQOYCNKZBVWGMIO-UHFFFAOYSA-N
MW418.60 g/mol
LogP4.51
Rot. Bonds8

About 1-(2-tert-butylphenoxy)-3-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylpropan-2-ol

1-(2-tert-butylphenoxy)-3-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylpropan-2-ol (PubChem CID 46699652) has the molecular formula C23H34N2O3S and a molecular weight of 418.60 g/mol. Its IUPAC name is 1-(2-tert-butylphenoxy)-3-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(2-tert-butylphenoxy)-3-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylpropan-2-ol
PubChem CID46699652
Molecular FormulaC23H34N2O3S
Molecular Weight418.60 g/mol
Exact Mass418.23
IUPAC Name1-(2-tert-butylphenoxy)-3-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylpropan-2-ol
SMILESCc1nc(SCC(O)COc2ccccc2C(C)(C)C)n(CC2CCCO2)c1C
InChIInChI=1S/C23H34N2O3S/c1-16-17(2)25(13-19-9-8-12-27-19)22(24-16)29-15-18(26)14-28-21-11-7-6-10-20(21)23(3,4)5/h6-7,10-11,18-19,26H,8-9,12-15H2,1-5H3
InChIKeyQOYCNKZBVWGMIO-UHFFFAOYSA-N
XLogP4.51
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.60
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-1-(2-methoxyphenyl)ethanone
CID 25348283
1-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 24613558
2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanyl-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 46812725
N-[(2,3-dimethoxyphenyl)methyl]-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-methylacetamide
CID 25324453
(2R)-1-(2-tert-butylphenoxy)-3-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 25352057
2-[[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]-5-propan-2-yl-1,3-oxazole
CID 97213392
N-benzyl-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-phenylacetamide
CID 41473395
(2S)-1-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol
CID 39972751
2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 30010969
1-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-(4-fluorophenoxy)propan-2-ol
CID 18280457
2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 30010395
ethyl 4-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
CID 42918615

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylphenoxy)-3-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylpropan-2-ol?
The IUPAC name of 1-(2-tert-butylphenoxy)-3-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylpropan-2-ol (CID 46699652) is 1-(2-tert-butylphenoxy)-3-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylpropan-2-ol.
What is the SMILES notation for 1-(2-tert-butylphenoxy)-3-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylpropan-2-ol?
The canonical SMILES for 1-(2-tert-butylphenoxy)-3-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylpropan-2-ol is Cc1nc(SCC(O)COc2ccccc2C(C)(C)C)n(CC2CCCO2)c1C.
What is the InChIKey of 1-(2-tert-butylphenoxy)-3-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylpropan-2-ol?
The InChIKey is QOYCNKZBVWGMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O3S/c1-16-17(2)25(13-19-9-8-12-27-19)22(24-16)29-15-18(26)14-28-21-11-7-6-10-20(21)23(3,4)5/h6-7,10-11,18-19,26H,8-9,12-15H2,1-5H3.
What are the key properties of 1-(2-tert-butylphenoxy)-3-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylpropan-2-ol?
1-(2-tert-butylphenoxy)-3-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylpropan-2-ol has a molecular weight of 418.60 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylphenoxy)-3-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylpropan-2-ol is sourced from PubChem (CID 46699652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).