[1-imidazol-1-yl-3,3-dimethyl-1-(4-methylsulfanylphenoxy)butan-2-yl] acetate

C18H24N2O3S — CID 21320017

IUPAC[1-imidazol-1-yl-3,3-dimethyl-1-(4-methylsulfanylphenoxy)butan-2-yl] acetate
SMILESCSc1ccc(OC(C(OC(C)=O)C(C)(C)C)n2ccnc2)cc1
InChIInChI=1S/C18H24N2O3S/c1-13(21)22-16(18(2,3)4)17(20-11-10-19-12-20)23-14-6-8-15(24-5)9-7-14/h6-12,16-17H,1-5H3
InChIKeyRFJAFCMJXPTFGI-UHFFFAOYSA-N
MW348.47 g/mol
LogP4.16
Rot. Bonds6

About [1-imidazol-1-yl-3,3-dimethyl-1-(4-methylsulfanylphenoxy)butan-2-yl] acetate

[1-imidazol-1-yl-3,3-dimethyl-1-(4-methylsulfanylphenoxy)butan-2-yl] acetate (PubChem CID 21320017) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is [1-imidazol-1-yl-3,3-dimethyl-1-(4-methylsulfanylphenoxy)butan-2-yl] acetate.

Molecular Properties

Compound Name[1-imidazol-1-yl-3,3-dimethyl-1-(4-methylsulfanylphenoxy)butan-2-yl] acetate
PubChem CID21320017
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name[1-imidazol-1-yl-3,3-dimethyl-1-(4-methylsulfanylphenoxy)butan-2-yl] acetate
SMILESCSc1ccc(OC(C(OC(C)=O)C(C)(C)C)n2ccnc2)cc1
InChIInChI=1S/C18H24N2O3S/c1-13(21)22-16(18(2,3)4)17(20-11-10-19-12-20)23-14-6-8-15(24-5)9-7-14/h6-12,16-17H,1-5H3
InChIKeyRFJAFCMJXPTFGI-UHFFFAOYSA-N
XLogP4.16
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1H-Imidazole, 5-chloro-1-methyl-2-[[4-(methylthio)phenoxy]methyl]-
CID 53319193
5-Bromo-1-methyl-2-[(4-methylsulfanylphenoxy)methyl]imidazole
CID 53320501
(6R)-4-[(1-methylimidazol-2-yl)methyl]-6-(4-methylsulfonylphenoxy)-1,4-oxazepane
CID 75536923
[1-(4-Chlorophenoxy)-4-fluoro-3-(fluoromethyl)-1-imidazol-1-yl-3-methylbutan-2-yl] acetate
CID 12906653
N-butan-2-yl-N-[2-[4-(trifluoromethylsulfanyl)phenoxy]ethyl]imidazole-1-carboxamide
CID 13672212
N-propyl-N-[5-[4-(trifluoromethylsulfanyl)phenoxy]pentyl]imidazole-1-carboxamide
CID 13672229
1-[[4-[(4-Butoxyphenyl)sulfanylmethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507821
[1-(4-Fluorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl] 2-methylpropanoate
CID 21320007
[1-Imidazol-1-yl-3,3-dimethyl-1-[3-(trifluoromethyl)phenoxy]butan-2-yl] acetate
CID 21320034
[4-Fluoro-3-(fluoromethyl)-1-(4-fluorophenoxy)-1-imidazol-1-yl-3-methylbutan-2-yl] acetate
CID 57306489
[4,4-Difluoro-1-(4-fluorophenoxy)-1-imidazol-1-yl-3-methylbutan-2-yl] acetate
CID 70533004
1-Methyl-2-[(4-methylsulfanylphenoxy)methyl]imidazole
CID 178311100

Frequently Asked Questions

What is the IUPAC name of [1-imidazol-1-yl-3,3-dimethyl-1-(4-methylsulfanylphenoxy)butan-2-yl] acetate?
The IUPAC name of [1-imidazol-1-yl-3,3-dimethyl-1-(4-methylsulfanylphenoxy)butan-2-yl] acetate (CID 21320017) is [1-imidazol-1-yl-3,3-dimethyl-1-(4-methylsulfanylphenoxy)butan-2-yl] acetate.
What is the SMILES notation for [1-imidazol-1-yl-3,3-dimethyl-1-(4-methylsulfanylphenoxy)butan-2-yl] acetate?
The canonical SMILES for [1-imidazol-1-yl-3,3-dimethyl-1-(4-methylsulfanylphenoxy)butan-2-yl] acetate is CSc1ccc(OC(C(OC(C)=O)C(C)(C)C)n2ccnc2)cc1.
What is the InChIKey of [1-imidazol-1-yl-3,3-dimethyl-1-(4-methylsulfanylphenoxy)butan-2-yl] acetate?
The InChIKey is RFJAFCMJXPTFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-13(21)22-16(18(2,3)4)17(20-11-10-19-12-20)23-14-6-8-15(24-5)9-7-14/h6-12,16-17H,1-5H3.
What are the key properties of [1-imidazol-1-yl-3,3-dimethyl-1-(4-methylsulfanylphenoxy)butan-2-yl] acetate?
[1-imidazol-1-yl-3,3-dimethyl-1-(4-methylsulfanylphenoxy)butan-2-yl] acetate has a molecular weight of 348.47 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-imidazol-1-yl-3,3-dimethyl-1-(4-methylsulfanylphenoxy)butan-2-yl] acetate is sourced from PubChem (CID 21320017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).