2-(7H-purin-8-ylsulfanyl)acetaldehyde

C7H6N4OS — CID 82401322

IUPAC2-(7H-purin-8-ylsulfanyl)acetaldehyde
SMILESO=CCSc1nc2ncncc2[nH]1
InChIInChI=1S/C7H6N4OS/c12-1-2-13-7-10-5-3-8-4-9-6(5)11-7/h1,3-4H,2H2,(H,8,9,10,11)
InChIKeyQPLGMOMQWSODMI-UHFFFAOYSA-N
MW194.22 g/mol
LogP0.64
Rot. Bonds3

About 2-(7H-purin-8-ylsulfanyl)acetaldehyde

2-(7H-purin-8-ylsulfanyl)acetaldehyde (PubChem CID 82401322) has the molecular formula C7H6N4OS and a molecular weight of 194.22 g/mol. Its IUPAC name is 2-(7H-purin-8-ylsulfanyl)acetaldehyde.

Molecular Properties

Compound Name2-(7H-purin-8-ylsulfanyl)acetaldehyde
PubChem CID82401322
Molecular FormulaC7H6N4OS
Molecular Weight194.22 g/mol
Exact Mass194.03
IUPAC Name2-(7H-purin-8-ylsulfanyl)acetaldehyde
SMILESO=CCSc1nc2ncncc2[nH]1
InChIInChI=1S/C7H6N4OS/c12-1-2-13-7-10-5-3-8-4-9-6(5)11-7/h1,3-4H,2H2,(H,8,9,10,11)
InChIKeyQPLGMOMQWSODMI-UHFFFAOYSA-N
XLogP0.64
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(7H-purin-8-yl)acetaldehyde
CID 54084471
1-phenyl-2-(7H-purin-8-ylsulfanyl)ethanone
CID 570633
8-(2-cyclohexylsulfonylethylsulfanyl)-7H-purine
CID 167837837
8-methylsulfanyl-7H-purine;7H-purin-8-amine
CID 159657386
8-prop-2-enylsulfanyl-7H-purin-2-amine
CID 70599685
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetaldehyde
CID 62875439
2-(7H-purin-8-yl)ethanamine
CID 83671812
3-(7H-purin-8-yl)propanoic acid
CID 83671901
8-prop-2-enylsulfonyl-7H-purine
CID 67451263
6-(7H-purin-8-yl)hexan-1-amine
CID 114402076
8-(ethoxymethyl)-7H-purine
CID 114402549
2-(1H-imidazol-2-ylsulfanyl)acetaldehyde
CID 57033997

Frequently Asked Questions

What is the IUPAC name of 2-(7H-purin-8-ylsulfanyl)acetaldehyde?
The IUPAC name of 2-(7H-purin-8-ylsulfanyl)acetaldehyde (CID 82401322) is 2-(7H-purin-8-ylsulfanyl)acetaldehyde.
What is the SMILES notation for 2-(7H-purin-8-ylsulfanyl)acetaldehyde?
The canonical SMILES for 2-(7H-purin-8-ylsulfanyl)acetaldehyde is O=CCSc1nc2ncncc2[nH]1.
What is the InChIKey of 2-(7H-purin-8-ylsulfanyl)acetaldehyde?
The InChIKey is QPLGMOMQWSODMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4OS/c12-1-2-13-7-10-5-3-8-4-9-6(5)11-7/h1,3-4H,2H2,(H,8,9,10,11).
What are the key properties of 2-(7H-purin-8-ylsulfanyl)acetaldehyde?
2-(7H-purin-8-ylsulfanyl)acetaldehyde has a molecular weight of 194.22 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7H-purin-8-ylsulfanyl)acetaldehyde is sourced from PubChem (CID 82401322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).