2-(6-sulfanylidene-3H-purin-9-yl)acetaldehyde

C7H6N4OS — CID 82401321

IUPAC2-(6-sulfanylidene-3H-purin-9-yl)acetaldehyde
SMILESO=CCn1cnc2c(=S)nc[nH]c21
InChIInChI=1S/C7H6N4OS/c12-2-1-11-4-10-5-6(11)8-3-9-7(5)13/h2-4H,1H2,(H,8,9,13)
InChIKeyHUMAMYKPKPMIRF-UHFFFAOYSA-N
MW194.22 g/mol
LogP0.69
Rot. Bonds2

About 2-(6-sulfanylidene-3H-purin-9-yl)acetaldehyde

2-(6-sulfanylidene-3H-purin-9-yl)acetaldehyde (PubChem CID 82401321) has the molecular formula C7H6N4OS and a molecular weight of 194.22 g/mol. Its IUPAC name is 2-(6-sulfanylidene-3H-purin-9-yl)acetaldehyde.

Molecular Properties

Compound Name2-(6-sulfanylidene-3H-purin-9-yl)acetaldehyde
PubChem CID82401321
Molecular FormulaC7H6N4OS
Molecular Weight194.22 g/mol
Exact Mass194.03
IUPAC Name2-(6-sulfanylidene-3H-purin-9-yl)acetaldehyde
SMILESO=CCn1cnc2c(=S)nc[nH]c21
InChIInChI=1S/C7H6N4OS/c12-2-1-11-4-10-5-6(11)8-3-9-7(5)13/h2-4H,1H2,(H,8,9,13)
InChIKeyHUMAMYKPKPMIRF-UHFFFAOYSA-N
XLogP0.69
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-sulfanylidene-3H-purin-9-yl)acetaldehyde?
The IUPAC name of 2-(6-sulfanylidene-3H-purin-9-yl)acetaldehyde (CID 82401321) is 2-(6-sulfanylidene-3H-purin-9-yl)acetaldehyde.
What is the SMILES notation for 2-(6-sulfanylidene-3H-purin-9-yl)acetaldehyde?
The canonical SMILES for 2-(6-sulfanylidene-3H-purin-9-yl)acetaldehyde is O=CCn1cnc2c(=S)nc[nH]c21.
What is the InChIKey of 2-(6-sulfanylidene-3H-purin-9-yl)acetaldehyde?
The InChIKey is HUMAMYKPKPMIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4OS/c12-2-1-11-4-10-5-6(11)8-3-9-7(5)13/h2-4H,1H2,(H,8,9,13).
What are the key properties of 2-(6-sulfanylidene-3H-purin-9-yl)acetaldehyde?
2-(6-sulfanylidene-3H-purin-9-yl)acetaldehyde has a molecular weight of 194.22 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-sulfanylidene-3H-purin-9-yl)acetaldehyde is sourced from PubChem (CID 82401321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).