3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde

C11H7ClN2O2S — CID 81159824

IUPAC3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde
SMILESO=Cc1ccc(Sc2nccc(=O)[nH]2)c(Cl)c1
InChIInChI=1S/C11H7ClN2O2S/c12-8-5-7(6-15)1-2-9(8)17-11-13-4-3-10(16)14-11/h1-6H,(H,13,14,16)
InChIKeyZDTKWPRLOOICAR-UHFFFAOYSA-N
MW266.71 g/mol
LogP2.39
Rot. Bonds3

About 3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde

3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde (PubChem CID 81159824) has the molecular formula C11H7ClN2O2S and a molecular weight of 266.71 g/mol. Its IUPAC name is 3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde
PubChem CID81159824
Molecular FormulaC11H7ClN2O2S
Molecular Weight266.71 g/mol
Exact Mass265.99
IUPAC Name3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde
SMILESO=Cc1ccc(Sc2nccc(=O)[nH]2)c(Cl)c1
InChIInChI=1S/C11H7ClN2O2S/c12-8-5-7(6-15)1-2-9(8)17-11-13-4-3-10(16)14-11/h1-6H,(H,13,14,16)
InChIKeyZDTKWPRLOOICAR-UHFFFAOYSA-N
XLogP2.39
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.71
LogP ≤ 52.39
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 3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde?
The IUPAC name of 3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde (CID 81159824) is 3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde.
What is the SMILES notation for 3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde?
The canonical SMILES for 3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde is O=Cc1ccc(Sc2nccc(=O)[nH]2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde?
The InChIKey is ZDTKWPRLOOICAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O2S/c12-8-5-7(6-15)1-2-9(8)17-11-13-4-3-10(16)14-11/h1-6H,(H,13,14,16).
What are the key properties of 3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde?
3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde has a molecular weight of 266.71 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde is sourced from PubChem (CID 81159824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).