tert-butyl 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetate

C17H22N2O2S — CID 134058214

IUPACtert-butyl 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetate
SMILESCc1ccc(-n2ccnc2SCC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C17H22N2O2S/c1-12-6-7-14(10-13(12)2)19-9-8-18-16(19)22-11-15(20)21-17(3,4)5/h6-10H,11H2,1-5H3
InChIKeyIOJGQKMWTXTLTF-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.92
Rot. Bonds4

About tert-butyl 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetate

tert-butyl 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetate (PubChem CID 134058214) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is tert-butyl 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetate
PubChem CID134058214
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Nametert-butyl 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetate
SMILESCc1ccc(-n2ccnc2SCC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C17H22N2O2S/c1-12-6-7-14(10-13(12)2)19-9-8-18-16(19)22-11-15(20)21-17(3,4)5/h6-10H,11H2,1-5H3
InChIKeyIOJGQKMWTXTLTF-UHFFFAOYSA-N
XLogP3.92
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-propylacetamide
CID 40657989
1-(3,4-dimethoxyphenyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylethanone
CID 33297170
2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 30802029
2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 18161956
2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 46677215
1-(3,4-dimethylphenyl)-2-prop-2-enylsulfanylimidazole
CID 134042123
2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,2-oxazol-3-yl)acetamide
CID 17470138
methyl 1-[2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 40657969
2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(2-ethylphenyl)acetamide
CID 30802040
N'-[2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]pyridine-2-carbohydrazide
CID 18207204
N-(benzylcarbamoyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 30801985
N-(1-cyanocyclohexyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 30802016

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetate (CID 134058214) is tert-butyl 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetate is Cc1ccc(-n2ccnc2SCC(=O)OC(C)(C)C)cc1C.
What is the InChIKey of tert-butyl 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetate?
The InChIKey is IOJGQKMWTXTLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-12-6-7-14(10-13(12)2)19-9-8-18-16(19)22-11-15(20)21-17(3,4)5/h6-10H,11H2,1-5H3.
What are the key properties of tert-butyl 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetate?
tert-butyl 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetate has a molecular weight of 318.44 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetate is sourced from PubChem (CID 134058214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).