2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbaldehyde

C6H6N2O2S — CID 143730569

IUPAC2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbaldehyde
SMILESCSc1ncc(C=O)c(=O)[nH]1
InChIInChI=1S/C6H6N2O2S/c1-11-6-7-2-4(3-9)5(10)8-6/h2-3H,1H3,(H,7,8,10)
InChIKeyWQQBIVMTMLAVJH-UHFFFAOYSA-N
MW170.19 g/mol
LogP0.30
Rot. Bonds2

About 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbaldehyde

2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbaldehyde (PubChem CID 143730569) has the molecular formula C6H6N2O2S and a molecular weight of 170.19 g/mol. Its IUPAC name is 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbaldehyde
PubChem CID143730569
Molecular FormulaC6H6N2O2S
Molecular Weight170.19 g/mol
Exact Mass170.01
IUPAC Name2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbaldehyde
SMILESCSc1ncc(C=O)c(=O)[nH]1
InChIInChI=1S/C6H6N2O2S/c1-11-6-7-2-4(3-9)5(10)8-6/h2-3H,1H3,(H,7,8,10)
InChIKeyWQQBIVMTMLAVJH-UHFFFAOYSA-N
XLogP0.30
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 50.30
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-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbaldehyde?
The IUPAC name of 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbaldehyde (CID 143730569) is 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbaldehyde is CSc1ncc(C=O)c(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbaldehyde?
The InChIKey is WQQBIVMTMLAVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2S/c1-11-6-7-2-4(3-9)5(10)8-6/h2-3H,1H3,(H,7,8,10).
What are the key properties of 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbaldehyde?
2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbaldehyde has a molecular weight of 170.19 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbaldehyde is sourced from PubChem (CID 143730569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).