1-(2-chloro-8-sulfanyl-7,8-dihydropurin-9-yl)cyclohexane-1-carbonitrile

C12H14ClN5S — CID 170430806

IUPAC1-(2-chloro-8-sulfanyl-7,8-dihydropurin-9-yl)cyclohexane-1-carbonitrile
SMILESN#CC1(N2c3nc(Cl)ncc3NC2S)CCCCC1
InChIInChI=1S/C12H14ClN5S/c13-10-15-6-8-9(17-10)18(11(19)16-8)12(7-14)4-2-1-3-5-12/h6,11,16,19H,1-5H2
InChIKeyGXNWPWRYQXMUQZ-UHFFFAOYSA-N
MW295.80 g/mol
LogP2.80
Rot. Bonds1

About 1-(2-chloro-8-sulfanyl-7,8-dihydropurin-9-yl)cyclohexane-1-carbonitrile

1-(2-chloro-8-sulfanyl-7,8-dihydropurin-9-yl)cyclohexane-1-carbonitrile (PubChem CID 170430806) has the molecular formula C12H14ClN5S and a molecular weight of 295.80 g/mol. Its IUPAC name is 1-(2-chloro-8-sulfanyl-7,8-dihydropurin-9-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-chloro-8-sulfanyl-7,8-dihydropurin-9-yl)cyclohexane-1-carbonitrile
PubChem CID170430806
Molecular FormulaC12H14ClN5S
Molecular Weight295.80 g/mol
Exact Mass295.07
IUPAC Name1-(2-chloro-8-sulfanyl-7,8-dihydropurin-9-yl)cyclohexane-1-carbonitrile
SMILESN#CC1(N2c3nc(Cl)ncc3NC2S)CCCCC1
InChIInChI=1S/C12H14ClN5S/c13-10-15-6-8-9(17-10)18(11(19)16-8)12(7-14)4-2-1-3-5-12/h6,11,16,19H,1-5H2
InChIKeyGXNWPWRYQXMUQZ-UHFFFAOYSA-N
XLogP2.80
TPSA64.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-8-sulfanyl-7,8-dihydropurin-9-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(2-chloro-8-sulfanyl-7,8-dihydropurin-9-yl)cyclohexane-1-carbonitrile (CID 170430806) is 1-(2-chloro-8-sulfanyl-7,8-dihydropurin-9-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(2-chloro-8-sulfanyl-7,8-dihydropurin-9-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(2-chloro-8-sulfanyl-7,8-dihydropurin-9-yl)cyclohexane-1-carbonitrile is N#CC1(N2c3nc(Cl)ncc3NC2S)CCCCC1.
What is the InChIKey of 1-(2-chloro-8-sulfanyl-7,8-dihydropurin-9-yl)cyclohexane-1-carbonitrile?
The InChIKey is GXNWPWRYQXMUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5S/c13-10-15-6-8-9(17-10)18(11(19)16-8)12(7-14)4-2-1-3-5-12/h6,11,16,19H,1-5H2.
What are the key properties of 1-(2-chloro-8-sulfanyl-7,8-dihydropurin-9-yl)cyclohexane-1-carbonitrile?
1-(2-chloro-8-sulfanyl-7,8-dihydropurin-9-yl)cyclohexane-1-carbonitrile has a molecular weight of 295.80 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-8-sulfanyl-7,8-dihydropurin-9-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 170430806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).