benzyl 2-[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylacetate

C16H20N2O4S — CID 42795506

IUPACbenzyl 2-[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylacetate
SMILESCOCCn1c(CO)cnc1SCC(=O)OCc1ccccc1
InChIInChI=1S/C16H20N2O4S/c1-21-8-7-18-14(10-19)9-17-16(18)23-12-15(20)22-11-13-5-3-2-4-6-13/h2-6,9,19H,7-8,10-12H2,1H3
InChIKeyPCHLEGSJWAZJPF-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.86
Rot. Bonds9

About benzyl 2-[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylacetate

benzyl 2-[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylacetate (PubChem CID 42795506) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is benzyl 2-[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylacetate.

Molecular Properties

Compound Namebenzyl 2-[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylacetate
PubChem CID42795506
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Namebenzyl 2-[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylacetate
SMILESCOCCn1c(CO)cnc1SCC(=O)OCc1ccccc1
InChIInChI=1S/C16H20N2O4S/c1-21-8-7-18-14(10-19)9-17-16(18)23-12-15(20)22-11-13-5-3-2-4-6-13/h2-6,9,19H,7-8,10-12H2,1H3
InChIKeyPCHLEGSJWAZJPF-UHFFFAOYSA-N
XLogP1.86
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylmethyl]benzoate
CID 7115154
2-[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 7332121
[3-(3-methoxypropyl)-2-[(3-methylphenyl)methylsulfanyl]imidazol-4-yl]methanol
CID 42795516
benzyl 2-[[5-(4-tert-butylphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3169028
methyl 3-[[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate
CID 42795475
benzyl 2-methylsulfanylacetate
CID 89146896
benzyl 2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
CID 78303869
[3-benzyl-2-(2-phenylethylsulfanyl)imidazol-4-yl]methanol
CID 22576278
4-[[5-(hydroxymethyl)-1-(3-methoxypropyl)imidazol-2-yl]sulfanylmethyl]benzonitrile
CID 42795513
benzyl 2-(4-methylphenyl)sulfanylacetate
CID 162405759
N-benzyl-2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide
CID 27443481
benzyl 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 983101

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylacetate?
The IUPAC name of benzyl 2-[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylacetate (CID 42795506) is benzyl 2-[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylacetate.
What is the SMILES notation for benzyl 2-[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylacetate?
The canonical SMILES for benzyl 2-[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylacetate is COCCn1c(CO)cnc1SCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylacetate?
The InChIKey is PCHLEGSJWAZJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-21-8-7-18-14(10-19)9-17-16(18)23-12-15(20)22-11-13-5-3-2-4-6-13/h2-6,9,19H,7-8,10-12H2,1H3.
What are the key properties of benzyl 2-[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylacetate?
benzyl 2-[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylacetate has a molecular weight of 336.41 g/mol, XLogP of 1.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylacetate is sourced from PubChem (CID 42795506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).