1-phenyl-2-(7H-purin-8-ylsulfanyl)ethanone

C13H10N4OS — CID 570633

IUPAC1-phenyl-2-(7H-purin-8-ylsulfanyl)ethanone
SMILESO=C(CSc1nc2ncncc2[nH]1)c1ccccc1
InChIInChI=1S/C13H10N4OS/c18-11(9-4-2-1-3-5-9)7-19-13-16-10-6-14-8-15-12(10)17-13/h1-6,8H,7H2,(H,14,15,16,17)
InChIKeyGTMVRVKNUYGXHE-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.33
Rot. Bonds4

About 1-phenyl-2-(7H-purin-8-ylsulfanyl)ethanone

1-phenyl-2-(7H-purin-8-ylsulfanyl)ethanone (PubChem CID 570633) has the molecular formula C13H10N4OS and a molecular weight of 270.32 g/mol. Its IUPAC name is 1-phenyl-2-(7H-purin-8-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-phenyl-2-(7H-purin-8-ylsulfanyl)ethanone
PubChem CID570633
Molecular FormulaC13H10N4OS
Molecular Weight270.32 g/mol
Exact Mass270.06
IUPAC Name1-phenyl-2-(7H-purin-8-ylsulfanyl)ethanone
SMILESO=C(CSc1nc2ncncc2[nH]1)c1ccccc1
InChIInChI=1S/C13H10N4OS/c18-11(9-4-2-1-3-5-9)7-19-13-16-10-6-14-8-15-12(10)17-13/h1-6,8H,7H2,(H,14,15,16,17)
InChIKeyGTMVRVKNUYGXHE-UHFFFAOYSA-N
XLogP2.33
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(7H-purin-8-ylsulfanyl)ethanone?
The IUPAC name of 1-phenyl-2-(7H-purin-8-ylsulfanyl)ethanone (CID 570633) is 1-phenyl-2-(7H-purin-8-ylsulfanyl)ethanone.
What is the SMILES notation for 1-phenyl-2-(7H-purin-8-ylsulfanyl)ethanone?
The canonical SMILES for 1-phenyl-2-(7H-purin-8-ylsulfanyl)ethanone is O=C(CSc1nc2ncncc2[nH]1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-(7H-purin-8-ylsulfanyl)ethanone?
The InChIKey is GTMVRVKNUYGXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4OS/c18-11(9-4-2-1-3-5-9)7-19-13-16-10-6-14-8-15-12(10)17-13/h1-6,8H,7H2,(H,14,15,16,17).
What are the key properties of 1-phenyl-2-(7H-purin-8-ylsulfanyl)ethanone?
1-phenyl-2-(7H-purin-8-ylsulfanyl)ethanone has a molecular weight of 270.32 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(7H-purin-8-ylsulfanyl)ethanone is sourced from PubChem (CID 570633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).