methyl 2-(6-sulfanylidene-3,7-dihydropurin-2-yl)acetate

C8H8N4O2S — CID 67767927

IUPACmethyl 2-(6-sulfanylidene-3,7-dihydropurin-2-yl)acetate
SMILESCOC(=O)Cc1nc(=S)c2[nH]cnc2[nH]1
InChIInChI=1S/C8H8N4O2S/c1-14-5(13)2-4-11-7-6(8(15)12-4)9-3-10-7/h3H,2H2,1H3,(H2,9,10,11,12,15)
InChIKeyZQGIFBBYMZFBJX-UHFFFAOYSA-N
MW224.24 g/mol
LogP0.73
Rot. Bonds2

About methyl 2-(6-sulfanylidene-3,7-dihydropurin-2-yl)acetate

methyl 2-(6-sulfanylidene-3,7-dihydropurin-2-yl)acetate (PubChem CID 67767927) has the molecular formula C8H8N4O2S and a molecular weight of 224.24 g/mol. Its IUPAC name is methyl 2-(6-sulfanylidene-3,7-dihydropurin-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-sulfanylidene-3,7-dihydropurin-2-yl)acetate
PubChem CID67767927
Molecular FormulaC8H8N4O2S
Molecular Weight224.24 g/mol
Exact Mass224.04
IUPAC Namemethyl 2-(6-sulfanylidene-3,7-dihydropurin-2-yl)acetate
SMILESCOC(=O)Cc1nc(=S)c2[nH]cnc2[nH]1
InChIInChI=1S/C8H8N4O2S/c1-14-5(13)2-4-11-7-6(8(15)12-4)9-3-10-7/h3H,2H2,1H3,(H2,9,10,11,12,15)
InChIKeyZQGIFBBYMZFBJX-UHFFFAOYSA-N
XLogP0.73
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-sulfanylidene-3,7-dihydropurin-2-yl)acetate?
The IUPAC name of methyl 2-(6-sulfanylidene-3,7-dihydropurin-2-yl)acetate (CID 67767927) is methyl 2-(6-sulfanylidene-3,7-dihydropurin-2-yl)acetate.
What is the SMILES notation for methyl 2-(6-sulfanylidene-3,7-dihydropurin-2-yl)acetate?
The canonical SMILES for methyl 2-(6-sulfanylidene-3,7-dihydropurin-2-yl)acetate is COC(=O)Cc1nc(=S)c2[nH]cnc2[nH]1.
What is the InChIKey of methyl 2-(6-sulfanylidene-3,7-dihydropurin-2-yl)acetate?
The InChIKey is ZQGIFBBYMZFBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2S/c1-14-5(13)2-4-11-7-6(8(15)12-4)9-3-10-7/h3H,2H2,1H3,(H2,9,10,11,12,15).
What are the key properties of methyl 2-(6-sulfanylidene-3,7-dihydropurin-2-yl)acetate?
methyl 2-(6-sulfanylidene-3,7-dihydropurin-2-yl)acetate has a molecular weight of 224.24 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-sulfanylidene-3,7-dihydropurin-2-yl)acetate is sourced from PubChem (CID 67767927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).