5-(7H-purin-6-ylsulfanyl)pentanenitrile

C10H11N5S — CID 55209118

IUPAC5-(7H-purin-6-ylsulfanyl)pentanenitrile
SMILESN#CCCCCSc1ncnc2nc[nH]c12
InChIInChI=1S/C10H11N5S/c11-4-2-1-3-5-16-10-8-9(13-6-12-8)14-7-15-10/h6-7H,1-3,5H2,(H,12,13,14,15)
InChIKeyTXKPQVQAXJUMKE-UHFFFAOYSA-N
MW233.30 g/mol
LogP2.14
Rot. Bonds5

About 5-(7H-purin-6-ylsulfanyl)pentanenitrile

5-(7H-purin-6-ylsulfanyl)pentanenitrile (PubChem CID 55209118) has the molecular formula C10H11N5S and a molecular weight of 233.30 g/mol. Its IUPAC name is 5-(7H-purin-6-ylsulfanyl)pentanenitrile.

Molecular Properties

Compound Name5-(7H-purin-6-ylsulfanyl)pentanenitrile
PubChem CID55209118
Molecular FormulaC10H11N5S
Molecular Weight233.30 g/mol
Exact Mass233.07
IUPAC Name5-(7H-purin-6-ylsulfanyl)pentanenitrile
SMILESN#CCCCCSc1ncnc2nc[nH]c12
InChIInChI=1S/C10H11N5S/c11-4-2-1-3-5-16-10-8-9(13-6-12-8)14-7-15-10/h6-7H,1-3,5H2,(H,12,13,14,15)
InChIKeyTXKPQVQAXJUMKE-UHFFFAOYSA-N
XLogP2.14
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine
CID 3844803
6-dodecylsulfanyl-7H-purine
CID 3778984
6-(7H-purin-6-ylsulfanyl)hexan-1-ol
CID 103736339
2,2-dimethyl-5-(7H-purin-6-ylsulfanyl)pentanenitrile
CID 65257500
2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanenitrile
CID 62253618
N-methyl-2-(7H-purin-6-ylsulfanyl)ethanamine
CID 62255575
6-(3-phenylpropylsulfanyl)-7H-purine
CID 135397811
6-(5-hydroperoxyhex-5-enylsulfanyl)-7H-purine
CID 59018914
2-methyl-4-(7H-purin-6-ylsulfanyl)butan-2-ol
CID 79359571
2-amino-4-(7H-purin-6-ylsulfanyl)butanoic acid
CID 21122775
2-amino-2-methyl-6-(7H-purin-6-ylsulfanyl)hexanamide
CID 62254165
5-(7H-purin-6-ylsulfanyl)pentanoyl azide
CID 15581190

Frequently Asked Questions

What is the IUPAC name of 5-(7H-purin-6-ylsulfanyl)pentanenitrile?
The IUPAC name of 5-(7H-purin-6-ylsulfanyl)pentanenitrile (CID 55209118) is 5-(7H-purin-6-ylsulfanyl)pentanenitrile.
What is the SMILES notation for 5-(7H-purin-6-ylsulfanyl)pentanenitrile?
The canonical SMILES for 5-(7H-purin-6-ylsulfanyl)pentanenitrile is N#CCCCCSc1ncnc2nc[nH]c12.
What is the InChIKey of 5-(7H-purin-6-ylsulfanyl)pentanenitrile?
The InChIKey is TXKPQVQAXJUMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5S/c11-4-2-1-3-5-16-10-8-9(13-6-12-8)14-7-15-10/h6-7H,1-3,5H2,(H,12,13,14,15).
What are the key properties of 5-(7H-purin-6-ylsulfanyl)pentanenitrile?
5-(7H-purin-6-ylsulfanyl)pentanenitrile has a molecular weight of 233.30 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7H-purin-6-ylsulfanyl)pentanenitrile is sourced from PubChem (CID 55209118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).