1-(2-methylphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone

C14H12N4OS — CID 62254157

IUPAC1-(2-methylphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
SMILESCc1ccccc1C(=O)CSc1ncnc2nc[nH]c12
InChIInChI=1S/C14H12N4OS/c1-9-4-2-3-5-10(9)11(19)6-20-14-12-13(16-7-15-12)17-8-18-14/h2-5,7-8H,6H2,1H3,(H,15,16,17,18)
InChIKeyHTTITWRBIKDSFS-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.64
Rot. Bonds4

About 1-(2-methylphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone

1-(2-methylphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone (PubChem CID 62254157) has the molecular formula C14H12N4OS and a molecular weight of 284.34 g/mol. Its IUPAC name is 1-(2-methylphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(2-methylphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
PubChem CID62254157
Molecular FormulaC14H12N4OS
Molecular Weight284.34 g/mol
Exact Mass284.07
IUPAC Name1-(2-methylphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
SMILESCc1ccccc1C(=O)CSc1ncnc2nc[nH]c12
InChIInChI=1S/C14H12N4OS/c1-9-4-2-3-5-10(9)11(19)6-20-14-12-13(16-7-15-12)17-8-18-14/h2-5,7-8H,6H2,1H3,(H,15,16,17,18)
InChIKeyHTTITWRBIKDSFS-UHFFFAOYSA-N
XLogP2.64
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone?
The IUPAC name of 1-(2-methylphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone (CID 62254157) is 1-(2-methylphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(2-methylphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone?
The canonical SMILES for 1-(2-methylphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone is Cc1ccccc1C(=O)CSc1ncnc2nc[nH]c12.
What is the InChIKey of 1-(2-methylphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone?
The InChIKey is HTTITWRBIKDSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4OS/c1-9-4-2-3-5-10(9)11(19)6-20-14-12-13(16-7-15-12)17-8-18-14/h2-5,7-8H,6H2,1H3,(H,15,16,17,18).
What are the key properties of 1-(2-methylphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone?
1-(2-methylphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone has a molecular weight of 284.34 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone is sourced from PubChem (CID 62254157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).