8-ethylsulfanyl-3,9-dimethylpurine-2,6-dione

C9H12N4O2S — CID 10586124

IUPAC8-ethylsulfanyl-3,9-dimethylpurine-2,6-dione
SMILESCCSc1nc2c(=O)[nH]c(=O)n(C)c2n1C
InChIInChI=1S/C9H12N4O2S/c1-4-16-9-10-5-6(14)11-8(15)12(2)7(5)13(9)3/h4H2,1-3H3,(H,11,14,15)
InChIKeyJENWCFOAZNOTFX-UHFFFAOYSA-N
MW240.29 g/mol
LogP0.07
Rot. Bonds2

About 8-ethylsulfanyl-3,9-dimethylpurine-2,6-dione

8-ethylsulfanyl-3,9-dimethylpurine-2,6-dione (PubChem CID 10586124) has the molecular formula C9H12N4O2S and a molecular weight of 240.29 g/mol. Its IUPAC name is 8-ethylsulfanyl-3,9-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-ethylsulfanyl-3,9-dimethylpurine-2,6-dione
PubChem CID10586124
Molecular FormulaC9H12N4O2S
Molecular Weight240.29 g/mol
Exact Mass240.07
IUPAC Name8-ethylsulfanyl-3,9-dimethylpurine-2,6-dione
SMILESCCSc1nc2c(=O)[nH]c(=O)n(C)c2n1C
InChIInChI=1S/C9H12N4O2S/c1-4-16-9-10-5-6(14)11-8(15)12(2)7(5)13(9)3/h4H2,1-3H3,(H,11,14,15)
InChIKeyJENWCFOAZNOTFX-UHFFFAOYSA-N
XLogP0.07
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Caffeine
CID 2519
Theobromine
CID 5429
Paraxanthine
CID 4687
7-Methylxanthine
CID 68374
8-Aminotheophylline
CID 95034
8-Ethoxy-3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
CID 11347
3,7-Dihydro-1,3,7,8-tetramethyl-1H-purine-2,6-dione
CID 64115
3-Methyl-7-propylpurine-2,6-dione
CID 3314397
1,3-dimethyl-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 847168
Isocaffeine
CID 1326
G100
CID 56998
3,7-Dihydro-3,7-dimethyl-1-propyl-1H-purine-2,6-dione
CID 96448

Frequently Asked Questions

What is the IUPAC name of 8-ethylsulfanyl-3,9-dimethylpurine-2,6-dione?
The IUPAC name of 8-ethylsulfanyl-3,9-dimethylpurine-2,6-dione (CID 10586124) is 8-ethylsulfanyl-3,9-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-ethylsulfanyl-3,9-dimethylpurine-2,6-dione?
The canonical SMILES for 8-ethylsulfanyl-3,9-dimethylpurine-2,6-dione is CCSc1nc2c(=O)[nH]c(=O)n(C)c2n1C.
What is the InChIKey of 8-ethylsulfanyl-3,9-dimethylpurine-2,6-dione?
The InChIKey is JENWCFOAZNOTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2S/c1-4-16-9-10-5-6(14)11-8(15)12(2)7(5)13(9)3/h4H2,1-3H3,(H,11,14,15).
What are the key properties of 8-ethylsulfanyl-3,9-dimethylpurine-2,6-dione?
8-ethylsulfanyl-3,9-dimethylpurine-2,6-dione has a molecular weight of 240.29 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethylsulfanyl-3,9-dimethylpurine-2,6-dione is sourced from PubChem (CID 10586124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).