2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetaldehyde

C9H12N2O2S — CID 135991813

IUPAC2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetaldehyde
SMILESCCCc1cc(=O)[nH]c(SCC=O)n1
InChIInChI=1S/C9H12N2O2S/c1-2-3-7-6-8(13)11-9(10-7)14-5-4-12/h4,6H,2-3,5H2,1H3,(H,10,11,13)
InChIKeyLXXCMHZAUDJPJM-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.01
Rot. Bonds5

About 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetaldehyde

2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetaldehyde (PubChem CID 135991813) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetaldehyde.

Molecular Properties

Compound Name2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetaldehyde
PubChem CID135991813
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetaldehyde
SMILESCCCc1cc(=O)[nH]c(SCC=O)n1
InChIInChI=1S/C9H12N2O2S/c1-2-3-7-6-8(13)11-9(10-7)14-5-4-12/h4,6H,2-3,5H2,1H3,(H,10,11,13)
InChIKeyLXXCMHZAUDJPJM-UHFFFAOYSA-N
XLogP1.01
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetaldehyde?
The IUPAC name of 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetaldehyde (CID 135991813) is 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetaldehyde.
What is the SMILES notation for 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetaldehyde?
The canonical SMILES for 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetaldehyde is CCCc1cc(=O)[nH]c(SCC=O)n1.
What is the InChIKey of 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetaldehyde?
The InChIKey is LXXCMHZAUDJPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-2-3-7-6-8(13)11-9(10-7)14-5-4-12/h4,6H,2-3,5H2,1H3,(H,10,11,13).
What are the key properties of 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetaldehyde?
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetaldehyde has a molecular weight of 212.27 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetaldehyde is sourced from PubChem (CID 135991813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).