8-(4-methylsulfanylphenyl)-7H-purine

C12H10N4S — CID 114402617

IUPAC8-(4-methylsulfanylphenyl)-7H-purine
SMILESCSc1ccc(-c2nc3ncncc3[nH]2)cc1
InChIInChI=1S/C12H10N4S/c1-17-9-4-2-8(3-5-9)11-15-10-6-13-7-14-12(10)16-11/h2-7H,1H3,(H,13,14,15,16)
InChIKeySDUSTVRFPMEYNI-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.74
Rot. Bonds2

About 8-(4-methylsulfanylphenyl)-7H-purine

8-(4-methylsulfanylphenyl)-7H-purine (PubChem CID 114402617) has the molecular formula C12H10N4S and a molecular weight of 242.31 g/mol. Its IUPAC name is 8-(4-methylsulfanylphenyl)-7H-purine.

Molecular Properties

Compound Name8-(4-methylsulfanylphenyl)-7H-purine
PubChem CID114402617
Molecular FormulaC12H10N4S
Molecular Weight242.31 g/mol
Exact Mass242.06
IUPAC Name8-(4-methylsulfanylphenyl)-7H-purine
SMILESCSc1ccc(-c2nc3ncncc3[nH]2)cc1
InChIInChI=1S/C12H10N4S/c1-17-9-4-2-8(3-5-9)11-15-10-6-13-7-14-12(10)16-11/h2-7H,1H3,(H,13,14,15,16)
InChIKeySDUSTVRFPMEYNI-UHFFFAOYSA-N
XLogP2.74
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-(4-cyclopropylphenyl)-7H-purine
CID 167906113
2-[4-(7H-purin-8-yl)phenyl]ethanamine
CID 114401958
8-thiophen-3-yl-7H-purine
CID 114402602
8-(3-fluoro-4-propan-2-yloxyphenyl)-7H-purine
CID 167832358
8-(5-methylfuran-3-yl)-7H-purine
CID 114821646
4-(7H-purin-8-yl)pyridin-2-amine
CID 114402124
8-[4-bromo-3-(trifluoromethyl)phenyl]-7H-purine
CID 114402525
8-(3-methylthiophen-2-yl)-7H-purine
CID 114402599
8-methylsulfanyl-7H-purine;7H-purin-8-amine
CID 159657386
8-(5-bromo-3-pyridinyl)-7H-purine
CID 114402746
8-(3,4,5-trimethoxyphenyl)-7H-purine
CID 114402745
6-fluoro-2-(4-methylsulfanylphenyl)-1H-benzimidazole
CID 112730258

Frequently Asked Questions

What is the IUPAC name of 8-(4-methylsulfanylphenyl)-7H-purine?
The IUPAC name of 8-(4-methylsulfanylphenyl)-7H-purine (CID 114402617) is 8-(4-methylsulfanylphenyl)-7H-purine.
What is the SMILES notation for 8-(4-methylsulfanylphenyl)-7H-purine?
The canonical SMILES for 8-(4-methylsulfanylphenyl)-7H-purine is CSc1ccc(-c2nc3ncncc3[nH]2)cc1.
What is the InChIKey of 8-(4-methylsulfanylphenyl)-7H-purine?
The InChIKey is SDUSTVRFPMEYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4S/c1-17-9-4-2-8(3-5-9)11-15-10-6-13-7-14-12(10)16-11/h2-7H,1H3,(H,13,14,15,16).
What are the key properties of 8-(4-methylsulfanylphenyl)-7H-purine?
8-(4-methylsulfanylphenyl)-7H-purine has a molecular weight of 242.31 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylsulfanylphenyl)-7H-purine is sourced from PubChem (CID 114402617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).