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

C8H8N4OS — CID 521506

IUPAC1-(7H-purin-6-ylsulfanyl)propan-2-one
SMILESCC(=O)CSc1ncnc2nc[nH]c12
InChIInChI=1S/C8H8N4OS/c1-5(13)2-14-8-6-7(10-3-9-6)11-4-12-8/h3-4H,2H2,1H3,(H,9,10,11,12)
InChIKeyRSMPCQAGEDQKEV-UHFFFAOYSA-N
MW208.25 g/mol
LogP1.03
Rot. Bonds3

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

1-(7H-purin-6-ylsulfanyl)propan-2-one (PubChem CID 521506) has the molecular formula C8H8N4OS and a molecular weight of 208.25 g/mol. Its IUPAC name is 1-(7H-purin-6-ylsulfanyl)propan-2-one.

Molecular Properties

Compound Name1-(7H-purin-6-ylsulfanyl)propan-2-one
PubChem CID521506
Molecular FormulaC8H8N4OS
Molecular Weight208.25 g/mol
Exact Mass208.04
IUPAC Name1-(7H-purin-6-ylsulfanyl)propan-2-one
SMILESCC(=O)CSc1ncnc2nc[nH]c12
InChIInChI=1S/C8H8N4OS/c1-5(13)2-14-8-6-7(10-3-9-6)11-4-12-8/h3-4H,2H2,1H3,(H,9,10,11,12)
InChIKeyRSMPCQAGEDQKEV-UHFFFAOYSA-N
XLogP1.03
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 51.03
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)propan-2-one?
The IUPAC name of 1-(7H-purin-6-ylsulfanyl)propan-2-one (CID 521506) is 1-(7H-purin-6-ylsulfanyl)propan-2-one.
What is the SMILES notation for 1-(7H-purin-6-ylsulfanyl)propan-2-one?
The canonical SMILES for 1-(7H-purin-6-ylsulfanyl)propan-2-one is CC(=O)CSc1ncnc2nc[nH]c12.
What is the InChIKey of 1-(7H-purin-6-ylsulfanyl)propan-2-one?
The InChIKey is RSMPCQAGEDQKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4OS/c1-5(13)2-14-8-6-7(10-3-9-6)11-4-12-8/h3-4H,2H2,1H3,(H,9,10,11,12).
What are the key properties of 1-(7H-purin-6-ylsulfanyl)propan-2-one?
1-(7H-purin-6-ylsulfanyl)propan-2-one has a molecular weight of 208.25 g/mol, XLogP of 1.03, 3 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)propan-2-one is sourced from PubChem (CID 521506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).