1-(2-chloro-8-sulfanylidene-7H-purin-9-yl)cyclohexane-1-carbonitrile

C12H12ClN5S — CID 167163731

IUPAC1-(2-chloro-8-sulfanylidene-7H-purin-9-yl)cyclohexane-1-carbonitrile
SMILESN#CC1(n2c(=S)[nH]c3cnc(Cl)nc32)CCCCC1
InChIInChI=1S/C12H12ClN5S/c13-10-15-6-8-9(17-10)18(11(19)16-8)12(7-14)4-2-1-3-5-12/h6H,1-5H2,(H,16,19)
InChIKeyVSGOPXOKEGRWLF-UHFFFAOYSA-N
MW293.78 g/mol
LogP3.33
Rot. Bonds1

About 1-(2-chloro-8-sulfanylidene-7H-purin-9-yl)cyclohexane-1-carbonitrile

1-(2-chloro-8-sulfanylidene-7H-purin-9-yl)cyclohexane-1-carbonitrile (PubChem CID 167163731) has the molecular formula C12H12ClN5S and a molecular weight of 293.78 g/mol. Its IUPAC name is 1-(2-chloro-8-sulfanylidene-7H-purin-9-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-chloro-8-sulfanylidene-7H-purin-9-yl)cyclohexane-1-carbonitrile
PubChem CID167163731
Molecular FormulaC12H12ClN5S
Molecular Weight293.78 g/mol
Exact Mass293.05
IUPAC Name1-(2-chloro-8-sulfanylidene-7H-purin-9-yl)cyclohexane-1-carbonitrile
SMILESN#CC1(n2c(=S)[nH]c3cnc(Cl)nc32)CCCCC1
InChIInChI=1S/C12H12ClN5S/c13-10-15-6-8-9(17-10)18(11(19)16-8)12(7-14)4-2-1-3-5-12/h6H,1-5H2,(H,16,19)
InChIKeyVSGOPXOKEGRWLF-UHFFFAOYSA-N
XLogP3.33
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-8-sulfanylidene-7H-purin-9-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(2-chloro-8-sulfanylidene-7H-purin-9-yl)cyclohexane-1-carbonitrile (CID 167163731) is 1-(2-chloro-8-sulfanylidene-7H-purin-9-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(2-chloro-8-sulfanylidene-7H-purin-9-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(2-chloro-8-sulfanylidene-7H-purin-9-yl)cyclohexane-1-carbonitrile is N#CC1(n2c(=S)[nH]c3cnc(Cl)nc32)CCCCC1.
What is the InChIKey of 1-(2-chloro-8-sulfanylidene-7H-purin-9-yl)cyclohexane-1-carbonitrile?
The InChIKey is VSGOPXOKEGRWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5S/c13-10-15-6-8-9(17-10)18(11(19)16-8)12(7-14)4-2-1-3-5-12/h6H,1-5H2,(H,16,19).
What are the key properties of 1-(2-chloro-8-sulfanylidene-7H-purin-9-yl)cyclohexane-1-carbonitrile?
1-(2-chloro-8-sulfanylidene-7H-purin-9-yl)cyclohexane-1-carbonitrile has a molecular weight of 293.78 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-8-sulfanylidene-7H-purin-9-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 167163731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).