2-(4-chloro-6-methoxypyrimidin-2-yl)sulfanylpropanal

C8H9ClN2O2S — CID 18966112

IUPAC2-(4-chloro-6-methoxypyrimidin-2-yl)sulfanylpropanal
SMILESCOc1cc(Cl)nc(SC(C)C=O)n1
InChIInChI=1S/C8H9ClN2O2S/c1-5(4-12)14-8-10-6(9)3-7(11-8)13-2/h3-5H,1-2H3
InChIKeyKKRMUVHKNHJNSF-UHFFFAOYSA-N
MW232.69 g/mol
LogP1.82
Rot. Bonds4

About 2-(4-chloro-6-methoxypyrimidin-2-yl)sulfanylpropanal

2-(4-chloro-6-methoxypyrimidin-2-yl)sulfanylpropanal (PubChem CID 18966112) has the molecular formula C8H9ClN2O2S and a molecular weight of 232.69 g/mol. Its IUPAC name is 2-(4-chloro-6-methoxypyrimidin-2-yl)sulfanylpropanal.

Molecular Properties

Compound Name2-(4-chloro-6-methoxypyrimidin-2-yl)sulfanylpropanal
PubChem CID18966112
Molecular FormulaC8H9ClN2O2S
Molecular Weight232.69 g/mol
Exact Mass232.01
IUPAC Name2-(4-chloro-6-methoxypyrimidin-2-yl)sulfanylpropanal
SMILESCOc1cc(Cl)nc(SC(C)C=O)n1
InChIInChI=1S/C8H9ClN2O2S/c1-5(4-12)14-8-10-6(9)3-7(11-8)13-2/h3-5H,1-2H3
InChIKeyKKRMUVHKNHJNSF-UHFFFAOYSA-N
XLogP1.82
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.69
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-chloro-6-methoxypyrimidin-2-yl)sulfanylpropanal?
The IUPAC name of 2-(4-chloro-6-methoxypyrimidin-2-yl)sulfanylpropanal (CID 18966112) is 2-(4-chloro-6-methoxypyrimidin-2-yl)sulfanylpropanal.
What is the SMILES notation for 2-(4-chloro-6-methoxypyrimidin-2-yl)sulfanylpropanal?
The canonical SMILES for 2-(4-chloro-6-methoxypyrimidin-2-yl)sulfanylpropanal is COc1cc(Cl)nc(SC(C)C=O)n1.
What is the InChIKey of 2-(4-chloro-6-methoxypyrimidin-2-yl)sulfanylpropanal?
The InChIKey is KKRMUVHKNHJNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2S/c1-5(4-12)14-8-10-6(9)3-7(11-8)13-2/h3-5H,1-2H3.
What are the key properties of 2-(4-chloro-6-methoxypyrimidin-2-yl)sulfanylpropanal?
2-(4-chloro-6-methoxypyrimidin-2-yl)sulfanylpropanal has a molecular weight of 232.69 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-6-methoxypyrimidin-2-yl)sulfanylpropanal is sourced from PubChem (CID 18966112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).