8-prop-2-enylsulfonyl-7H-purine

C8H8N4O2S — CID 67451263

IUPAC8-prop-2-enylsulfonyl-7H-purine
SMILESC=CCS(=O)(=O)c1nc2ncncc2[nH]1
InChIInChI=1S/C8H8N4O2S/c1-2-3-15(13,14)8-11-6-4-9-5-10-7(6)12-8/h2,4-5H,1,3H2,(H,9,10,11,12)
InChIKeyRXLKXIVYTYLJQN-UHFFFAOYSA-N
MW224.25 g/mol
LogP0.31
Rot. Bonds3

About 8-prop-2-enylsulfonyl-7H-purine

8-prop-2-enylsulfonyl-7H-purine (PubChem CID 67451263) has the molecular formula C8H8N4O2S and a molecular weight of 224.25 g/mol. Its IUPAC name is 8-prop-2-enylsulfonyl-7H-purine.

Molecular Properties

Compound Name8-prop-2-enylsulfonyl-7H-purine
PubChem CID67451263
Molecular FormulaC8H8N4O2S
Molecular Weight224.25 g/mol
Exact Mass224.04
IUPAC Name8-prop-2-enylsulfonyl-7H-purine
SMILESC=CCS(=O)(=O)c1nc2ncncc2[nH]1
InChIInChI=1S/C8H8N4O2S/c1-2-3-15(13,14)8-11-6-4-9-5-10-7(6)12-8/h2,4-5H,1,3H2,(H,9,10,11,12)
InChIKeyRXLKXIVYTYLJQN-UHFFFAOYSA-N
XLogP0.31
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-prop-2-enylsulfonyl-7H-purine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-prop-2-enylsulfonyl-7H-purine?
The IUPAC name of 8-prop-2-enylsulfonyl-7H-purine (CID 67451263) is 8-prop-2-enylsulfonyl-7H-purine.
What is the SMILES notation for 8-prop-2-enylsulfonyl-7H-purine?
The canonical SMILES for 8-prop-2-enylsulfonyl-7H-purine is C=CCS(=O)(=O)c1nc2ncncc2[nH]1.
What is the InChIKey of 8-prop-2-enylsulfonyl-7H-purine?
The InChIKey is RXLKXIVYTYLJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2S/c1-2-3-15(13,14)8-11-6-4-9-5-10-7(6)12-8/h2,4-5H,1,3H2,(H,9,10,11,12).
What are the key properties of 8-prop-2-enylsulfonyl-7H-purine?
8-prop-2-enylsulfonyl-7H-purine has a molecular weight of 224.25 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-prop-2-enylsulfonyl-7H-purine is sourced from PubChem (CID 67451263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).