2-(7H-purin-6-ylsulfanyl)acetonitrile

C7H5N5S — CID 21586

IUPAC2-(7H-purin-6-ylsulfanyl)acetonitrile
SMILESN#CCSc1ncnc2nc[nH]c12
InChIInChI=1S/C7H5N5S/c8-1-2-13-7-5-6(10-3-9-5)11-4-12-7/h3-4H,2H2,(H,9,10,11,12)
InChIKeyYPTKQMBEDCVGLW-UHFFFAOYSA-N
MW191.22 g/mol
LogP0.97
Rot. Bonds2

About 2-(7H-purin-6-ylsulfanyl)acetonitrile

2-(7H-purin-6-ylsulfanyl)acetonitrile (PubChem CID 21586) has the molecular formula C7H5N5S and a molecular weight of 191.22 g/mol. Its IUPAC name is 2-(7H-purin-6-ylsulfanyl)acetonitrile.

Molecular Properties

Compound Name2-(7H-purin-6-ylsulfanyl)acetonitrile
PubChem CID21586
Molecular FormulaC7H5N5S
Molecular Weight191.22 g/mol
Exact Mass191.03
IUPAC Name2-(7H-purin-6-ylsulfanyl)acetonitrile
SMILESN#CCSc1ncnc2nc[nH]c12
InChIInChI=1S/C7H5N5S/c8-1-2-13-7-5-6(10-3-9-5)11-4-12-7/h3-4H,2H2,(H,9,10,11,12)
InChIKeyYPTKQMBEDCVGLW-UHFFFAOYSA-N
XLogP0.97
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.22
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-Methylmercaptopurine
CID 5778
6-(2-Carboxyethylthio)purine
CID 69096
6-(Propylthio)purine
CID 94972
6-Methylthioguanine
CID 70976
8-(Isopropylsulfanyl)-9H-purin-6-amine
CID 597624
6-Ethylmercaptopurine
CID 94971
6-(Octylthio)purine
CID 95177
8-methylsulfanyl-7H-purin-6-amine
CID 935524
2-Propanone, (purin-6-ylthio)-
CID 521506
6-(Butylthio)-9H-purine
CID 78755
2-Methylthioadenine
CID 94898
1H-Purine, 2,6-bis(methylthio)-
CID 95680

Frequently Asked Questions

What is the IUPAC name of 2-(7H-purin-6-ylsulfanyl)acetonitrile?
The IUPAC name of 2-(7H-purin-6-ylsulfanyl)acetonitrile (CID 21586) is 2-(7H-purin-6-ylsulfanyl)acetonitrile.
What is the SMILES notation for 2-(7H-purin-6-ylsulfanyl)acetonitrile?
The canonical SMILES for 2-(7H-purin-6-ylsulfanyl)acetonitrile is N#CCSc1ncnc2nc[nH]c12.
What is the InChIKey of 2-(7H-purin-6-ylsulfanyl)acetonitrile?
The InChIKey is YPTKQMBEDCVGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N5S/c8-1-2-13-7-5-6(10-3-9-5)11-4-12-7/h3-4H,2H2,(H,9,10,11,12).
What are the key properties of 2-(7H-purin-6-ylsulfanyl)acetonitrile?
2-(7H-purin-6-ylsulfanyl)acetonitrile has a molecular weight of 191.22 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7H-purin-6-ylsulfanyl)acetonitrile is sourced from PubChem (CID 21586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).