ethyl 2-(2-benzylsulfanylimidazol-1-yl)acetate

C14H16N2O2S — CID 122714791

IUPACethyl 2-(2-benzylsulfanylimidazol-1-yl)acetate
SMILESCCOC(=O)Cn1ccnc1SCc1ccccc1
InChIInChI=1S/C14H16N2O2S/c1-2-18-13(17)10-16-9-8-15-14(16)19-11-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3
InChIKeyZDHQSQYIKYYWNR-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.74
Rot. Bonds6

About ethyl 2-(2-benzylsulfanylimidazol-1-yl)acetate

ethyl 2-(2-benzylsulfanylimidazol-1-yl)acetate (PubChem CID 122714791) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is ethyl 2-(2-benzylsulfanylimidazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-benzylsulfanylimidazol-1-yl)acetate
PubChem CID122714791
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Nameethyl 2-(2-benzylsulfanylimidazol-1-yl)acetate
SMILESCCOC(=O)Cn1ccnc1SCc1ccccc1
InChIInChI=1S/C14H16N2O2S/c1-2-18-13(17)10-16-9-8-15-14(16)19-11-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3
InChIKeyZDHQSQYIKYYWNR-UHFFFAOYSA-N
XLogP2.74
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-benzylsulfanylimidazol-1-yl)acetate?
The IUPAC name of ethyl 2-(2-benzylsulfanylimidazol-1-yl)acetate (CID 122714791) is ethyl 2-(2-benzylsulfanylimidazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2-benzylsulfanylimidazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(2-benzylsulfanylimidazol-1-yl)acetate is CCOC(=O)Cn1ccnc1SCc1ccccc1.
What is the InChIKey of ethyl 2-(2-benzylsulfanylimidazol-1-yl)acetate?
The InChIKey is ZDHQSQYIKYYWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-2-18-13(17)10-16-9-8-15-14(16)19-11-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3.
What are the key properties of ethyl 2-(2-benzylsulfanylimidazol-1-yl)acetate?
ethyl 2-(2-benzylsulfanylimidazol-1-yl)acetate has a molecular weight of 276.36 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-benzylsulfanylimidazol-1-yl)acetate is sourced from PubChem (CID 122714791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).