2-(7H-purin-6-ylsulfanyl)cyclohexane-1-carbonitrile

C12H13N5S — CID 62253236

IUPAC2-(7H-purin-6-ylsulfanyl)cyclohexane-1-carbonitrile
SMILESN#CC1CCCCC1Sc1ncnc2nc[nH]c12
InChIInChI=1S/C12H13N5S/c13-5-8-3-1-2-4-9(8)18-12-10-11(15-6-14-10)16-7-17-12/h6-9H,1-4H2,(H,14,15,16,17)
InChIKeyCVFIZKLDPTYFJU-UHFFFAOYSA-N
MW259.34 g/mol
LogP2.53
Rot. Bonds2

About 2-(7H-purin-6-ylsulfanyl)cyclohexane-1-carbonitrile

2-(7H-purin-6-ylsulfanyl)cyclohexane-1-carbonitrile (PubChem CID 62253236) has the molecular formula C12H13N5S and a molecular weight of 259.34 g/mol. Its IUPAC name is 2-(7H-purin-6-ylsulfanyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(7H-purin-6-ylsulfanyl)cyclohexane-1-carbonitrile
PubChem CID62253236
Molecular FormulaC12H13N5S
Molecular Weight259.34 g/mol
Exact Mass259.09
IUPAC Name2-(7H-purin-6-ylsulfanyl)cyclohexane-1-carbonitrile
SMILESN#CC1CCCCC1Sc1ncnc2nc[nH]c12
InChIInChI=1S/C12H13N5S/c13-5-8-3-1-2-4-9(8)18-12-10-11(15-6-14-10)16-7-17-12/h6-9H,1-4H2,(H,14,15,16,17)
InChIKeyCVFIZKLDPTYFJU-UHFFFAOYSA-N
XLogP2.53
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid
CID 63098084
6-piperidin-4-ylsulfanyl-7H-purine
CID 62255046
N-methyl-3-(7H-purin-6-ylsulfanyl)oxan-4-amine
CID 64633862
2-quinazolin-4-ylsulfanylcyclopentane-1-carbonitrile
CID 60893650
1-cyclohexyl-2-(7H-purin-6-ylsulfanyl)ethanamine
CID 104755514
5-(7H-purin-6-ylsulfanyl)pentanenitrile
CID 55209118
6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine
CID 3844803
1-(7H-purin-6-yl)piperidine-4-carbonitrile
CID 48933380
8-(7H-purin-6-ylsulfanyl)-3,7,8,9-tetrahydropurine-2-thione
CID 91596176
1-(methylamino)-3-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid
CID 79653954
6-[(4-methylsulfanylphenyl)methylsulfanyl]-7H-purine
CID 146314022
2-fluoro-3-(7H-purin-6-ylsulfanylmethyl)benzonitrile
CID 103886710

Frequently Asked Questions

What is the IUPAC name of 2-(7H-purin-6-ylsulfanyl)cyclohexane-1-carbonitrile?
The IUPAC name of 2-(7H-purin-6-ylsulfanyl)cyclohexane-1-carbonitrile (CID 62253236) is 2-(7H-purin-6-ylsulfanyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(7H-purin-6-ylsulfanyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 2-(7H-purin-6-ylsulfanyl)cyclohexane-1-carbonitrile is N#CC1CCCCC1Sc1ncnc2nc[nH]c12.
What is the InChIKey of 2-(7H-purin-6-ylsulfanyl)cyclohexane-1-carbonitrile?
The InChIKey is CVFIZKLDPTYFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S/c13-5-8-3-1-2-4-9(8)18-12-10-11(15-6-14-10)16-7-17-12/h6-9H,1-4H2,(H,14,15,16,17).
What are the key properties of 2-(7H-purin-6-ylsulfanyl)cyclohexane-1-carbonitrile?
2-(7H-purin-6-ylsulfanyl)cyclohexane-1-carbonitrile has a molecular weight of 259.34 g/mol, XLogP of 2.53, 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)cyclohexane-1-carbonitrile is sourced from PubChem (CID 62253236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).