4-(2-chloro-8-sulfanylidene-7H-purin-9-yl)oxane-4-carbonitrile

C11H10ClN5OS — CID 167163767

IUPAC4-(2-chloro-8-sulfanylidene-7H-purin-9-yl)oxane-4-carbonitrile
SMILESN#CC1(n2c(=S)[nH]c3cnc(Cl)nc32)CCOCC1
InChIInChI=1S/C11H10ClN5OS/c12-9-14-5-7-8(16-9)17(10(19)15-7)11(6-13)1-3-18-4-2-11/h5H,1-4H2,(H,15,19)
InChIKeyDVYKGSMBNXLSIF-UHFFFAOYSA-N
MW295.75 g/mol
LogP2.17
Rot. Bonds1

About 4-(2-chloro-8-sulfanylidene-7H-purin-9-yl)oxane-4-carbonitrile

4-(2-chloro-8-sulfanylidene-7H-purin-9-yl)oxane-4-carbonitrile (PubChem CID 167163767) has the molecular formula C11H10ClN5OS and a molecular weight of 295.75 g/mol. Its IUPAC name is 4-(2-chloro-8-sulfanylidene-7H-purin-9-yl)oxane-4-carbonitrile.

Molecular Properties

Compound Name4-(2-chloro-8-sulfanylidene-7H-purin-9-yl)oxane-4-carbonitrile
PubChem CID167163767
Molecular FormulaC11H10ClN5OS
Molecular Weight295.75 g/mol
Exact Mass295.03
IUPAC Name4-(2-chloro-8-sulfanylidene-7H-purin-9-yl)oxane-4-carbonitrile
SMILESN#CC1(n2c(=S)[nH]c3cnc(Cl)nc32)CCOCC1
InChIInChI=1S/C11H10ClN5OS/c12-9-14-5-7-8(16-9)17(10(19)15-7)11(6-13)1-3-18-4-2-11/h5H,1-4H2,(H,15,19)
InChIKeyDVYKGSMBNXLSIF-UHFFFAOYSA-N
XLogP2.17
TPSA79.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-(2-chloro-8-sulfanylidene-7H-purin-9-yl)oxane-4-carbonitrile?
The IUPAC name of 4-(2-chloro-8-sulfanylidene-7H-purin-9-yl)oxane-4-carbonitrile (CID 167163767) is 4-(2-chloro-8-sulfanylidene-7H-purin-9-yl)oxane-4-carbonitrile.
What is the SMILES notation for 4-(2-chloro-8-sulfanylidene-7H-purin-9-yl)oxane-4-carbonitrile?
The canonical SMILES for 4-(2-chloro-8-sulfanylidene-7H-purin-9-yl)oxane-4-carbonitrile is N#CC1(n2c(=S)[nH]c3cnc(Cl)nc32)CCOCC1.
What is the InChIKey of 4-(2-chloro-8-sulfanylidene-7H-purin-9-yl)oxane-4-carbonitrile?
The InChIKey is DVYKGSMBNXLSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5OS/c12-9-14-5-7-8(16-9)17(10(19)15-7)11(6-13)1-3-18-4-2-11/h5H,1-4H2,(H,15,19).
What are the key properties of 4-(2-chloro-8-sulfanylidene-7H-purin-9-yl)oxane-4-carbonitrile?
4-(2-chloro-8-sulfanylidene-7H-purin-9-yl)oxane-4-carbonitrile has a molecular weight of 295.75 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-8-sulfanylidene-7H-purin-9-yl)oxane-4-carbonitrile is sourced from PubChem (CID 167163767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).