(E)-4-(7H-purin-6-ylsulfanyl)but-3-en-2-one

C9H8N4OS — CID 1383300

IUPAC(E)-4-(7H-purin-6-ylsulfanyl)but-3-en-2-one
SMILESCC(=O)/C=C/Sc1ncnc2nc[nH]c12
InChIInChI=1S/C9H8N4OS/c1-6(14)2-3-15-9-7-8(11-4-10-7)12-5-13-9/h2-5H,1H3,(H,10,11,12,13)/b3-2+
InChIKeyUTZQOKLQPPYAKV-NSCUHMNNSA-N
MW220.26 g/mol
LogP1.55
Rot. Bonds3

About (E)-4-(7H-purin-6-ylsulfanyl)but-3-en-2-one

(E)-4-(7H-purin-6-ylsulfanyl)but-3-en-2-one (PubChem CID 1383300) has the molecular formula C9H8N4OS and a molecular weight of 220.26 g/mol. Its IUPAC name is (E)-4-(7H-purin-6-ylsulfanyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(7H-purin-6-ylsulfanyl)but-3-en-2-one
PubChem CID1383300
Molecular FormulaC9H8N4OS
Molecular Weight220.26 g/mol
Exact Mass220.04
IUPAC Name(E)-4-(7H-purin-6-ylsulfanyl)but-3-en-2-one
SMILESCC(=O)/C=C/Sc1ncnc2nc[nH]c12
InChIInChI=1S/C9H8N4OS/c1-6(14)2-3-15-9-7-8(11-4-10-7)12-5-13-9/h2-5H,1H3,(H,10,11,12,13)/b3-2+
InChIKeyUTZQOKLQPPYAKV-NSCUHMNNSA-N
XLogP1.55
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(7H-purin-6-ylsulfanyl)but-3-en-2-one?
The IUPAC name of (E)-4-(7H-purin-6-ylsulfanyl)but-3-en-2-one (CID 1383300) is (E)-4-(7H-purin-6-ylsulfanyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(7H-purin-6-ylsulfanyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(7H-purin-6-ylsulfanyl)but-3-en-2-one is CC(=O)/C=C/Sc1ncnc2nc[nH]c12.
What is the InChIKey of (E)-4-(7H-purin-6-ylsulfanyl)but-3-en-2-one?
The InChIKey is UTZQOKLQPPYAKV-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H8N4OS/c1-6(14)2-3-15-9-7-8(11-4-10-7)12-5-13-9/h2-5H,1H3,(H,10,11,12,13)/b3-2+.
What are the key properties of (E)-4-(7H-purin-6-ylsulfanyl)but-3-en-2-one?
(E)-4-(7H-purin-6-ylsulfanyl)but-3-en-2-one has a molecular weight of 220.26 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(7H-purin-6-ylsulfanyl)but-3-en-2-one is sourced from PubChem (CID 1383300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).