6-(4-ethylsulfanylphenyl)pyrimidine-4-carbaldehyde

C13H12N2OS — CID 116857773

IUPAC6-(4-ethylsulfanylphenyl)pyrimidine-4-carbaldehyde
SMILESCCSc1ccc(-c2cc(C=O)ncn2)cc1
InChIInChI=1S/C13H12N2OS/c1-2-17-12-5-3-10(4-6-12)13-7-11(8-16)14-9-15-13/h3-9H,2H2,1H3
InChIKeyCKKXVDOOTWZUKT-UHFFFAOYSA-N
MW244.32 g/mol
LogP3.07
Rot. Bonds4

About 6-(4-ethylsulfanylphenyl)pyrimidine-4-carbaldehyde

6-(4-ethylsulfanylphenyl)pyrimidine-4-carbaldehyde (PubChem CID 116857773) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 6-(4-ethylsulfanylphenyl)pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name6-(4-ethylsulfanylphenyl)pyrimidine-4-carbaldehyde
PubChem CID116857773
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name6-(4-ethylsulfanylphenyl)pyrimidine-4-carbaldehyde
SMILESCCSc1ccc(-c2cc(C=O)ncn2)cc1
InChIInChI=1S/C13H12N2OS/c1-2-17-12-5-3-10(4-6-12)13-7-11(8-16)14-9-15-13/h3-9H,2H2,1H3
InChIKeyCKKXVDOOTWZUKT-UHFFFAOYSA-N
XLogP3.07
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 53.07
H-Bond Donors ≤ 50
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 6-(4-ethylsulfanylphenyl)pyrimidine-4-carbaldehyde?
The IUPAC name of 6-(4-ethylsulfanylphenyl)pyrimidine-4-carbaldehyde (CID 116857773) is 6-(4-ethylsulfanylphenyl)pyrimidine-4-carbaldehyde.
What is the SMILES notation for 6-(4-ethylsulfanylphenyl)pyrimidine-4-carbaldehyde?
The canonical SMILES for 6-(4-ethylsulfanylphenyl)pyrimidine-4-carbaldehyde is CCSc1ccc(-c2cc(C=O)ncn2)cc1.
What is the InChIKey of 6-(4-ethylsulfanylphenyl)pyrimidine-4-carbaldehyde?
The InChIKey is CKKXVDOOTWZUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c1-2-17-12-5-3-10(4-6-12)13-7-11(8-16)14-9-15-13/h3-9H,2H2,1H3.
What are the key properties of 6-(4-ethylsulfanylphenyl)pyrimidine-4-carbaldehyde?
6-(4-ethylsulfanylphenyl)pyrimidine-4-carbaldehyde has a molecular weight of 244.32 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylsulfanylphenyl)pyrimidine-4-carbaldehyde is sourced from PubChem (CID 116857773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).