1-(7H-purin-6-ylsulfanyl)pentan-2-one

C10H12N4OS — CID 62255400

IUPAC1-(7H-purin-6-ylsulfanyl)pentan-2-one
SMILESCCCC(=O)CSc1ncnc2nc[nH]c12
InChIInChI=1S/C10H12N4OS/c1-2-3-7(15)4-16-10-8-9(12-5-11-8)13-6-14-10/h5-6H,2-4H2,1H3,(H,11,12,13,14)
InChIKeyKWHCGJSQACAYRD-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.81
Rot. Bonds5

About 1-(7H-purin-6-ylsulfanyl)pentan-2-one

1-(7H-purin-6-ylsulfanyl)pentan-2-one (PubChem CID 62255400) has the molecular formula C10H12N4OS and a molecular weight of 236.30 g/mol. Its IUPAC name is 1-(7H-purin-6-ylsulfanyl)pentan-2-one.

Molecular Properties

Compound Name1-(7H-purin-6-ylsulfanyl)pentan-2-one
PubChem CID62255400
Molecular FormulaC10H12N4OS
Molecular Weight236.30 g/mol
Exact Mass236.07
IUPAC Name1-(7H-purin-6-ylsulfanyl)pentan-2-one
SMILESCCCC(=O)CSc1ncnc2nc[nH]c12
InChIInChI=1S/C10H12N4OS/c1-2-3-7(15)4-16-10-8-9(12-5-11-8)13-6-14-10/h5-6H,2-4H2,1H3,(H,11,12,13,14)
InChIKeyKWHCGJSQACAYRD-UHFFFAOYSA-N
XLogP1.81
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(7H-purin-6-ylsulfanyl)pentan-2-one?
The IUPAC name of 1-(7H-purin-6-ylsulfanyl)pentan-2-one (CID 62255400) is 1-(7H-purin-6-ylsulfanyl)pentan-2-one.
What is the SMILES notation for 1-(7H-purin-6-ylsulfanyl)pentan-2-one?
The canonical SMILES for 1-(7H-purin-6-ylsulfanyl)pentan-2-one is CCCC(=O)CSc1ncnc2nc[nH]c12.
What is the InChIKey of 1-(7H-purin-6-ylsulfanyl)pentan-2-one?
The InChIKey is KWHCGJSQACAYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4OS/c1-2-3-7(15)4-16-10-8-9(12-5-11-8)13-6-14-10/h5-6H,2-4H2,1H3,(H,11,12,13,14).
What are the key properties of 1-(7H-purin-6-ylsulfanyl)pentan-2-one?
1-(7H-purin-6-ylsulfanyl)pentan-2-one has a molecular weight of 236.30 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7H-purin-6-ylsulfanyl)pentan-2-one is sourced from PubChem (CID 62255400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).