2-hexylsulfanyl-6-(trifluoromethyl)pyrimidine-4-carbaldehyde

C12H15F3N2OS — CID 86067340

IUPAC2-hexylsulfanyl-6-(trifluoromethyl)pyrimidine-4-carbaldehyde
SMILESCCCCCCSc1nc(C=O)cc(C(F)(F)F)n1
InChIInChI=1S/C12H15F3N2OS/c1-2-3-4-5-6-19-11-16-9(8-18)7-10(17-11)12(13,14)15/h7-8H,2-6H2,1H3
InChIKeyIKUXFAIGZNCLCK-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.98
Rot. Bonds7

About 2-hexylsulfanyl-6-(trifluoromethyl)pyrimidine-4-carbaldehyde

2-hexylsulfanyl-6-(trifluoromethyl)pyrimidine-4-carbaldehyde (PubChem CID 86067340) has the molecular formula C12H15F3N2OS and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-hexylsulfanyl-6-(trifluoromethyl)pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name2-hexylsulfanyl-6-(trifluoromethyl)pyrimidine-4-carbaldehyde
PubChem CID86067340
Molecular FormulaC12H15F3N2OS
Molecular Weight292.33 g/mol
Exact Mass292.09
IUPAC Name2-hexylsulfanyl-6-(trifluoromethyl)pyrimidine-4-carbaldehyde
SMILESCCCCCCSc1nc(C=O)cc(C(F)(F)F)n1
InChIInChI=1S/C12H15F3N2OS/c1-2-3-4-5-6-19-11-16-9(8-18)7-10(17-11)12(13,14)15/h7-8H,2-6H2,1H3
InChIKeyIKUXFAIGZNCLCK-UHFFFAOYSA-N
XLogP3.98
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexylsulfanyl-6-(trifluoromethyl)pyrimidine-4-carbaldehyde?
The IUPAC name of 2-hexylsulfanyl-6-(trifluoromethyl)pyrimidine-4-carbaldehyde (CID 86067340) is 2-hexylsulfanyl-6-(trifluoromethyl)pyrimidine-4-carbaldehyde.
What is the SMILES notation for 2-hexylsulfanyl-6-(trifluoromethyl)pyrimidine-4-carbaldehyde?
The canonical SMILES for 2-hexylsulfanyl-6-(trifluoromethyl)pyrimidine-4-carbaldehyde is CCCCCCSc1nc(C=O)cc(C(F)(F)F)n1.
What is the InChIKey of 2-hexylsulfanyl-6-(trifluoromethyl)pyrimidine-4-carbaldehyde?
The InChIKey is IKUXFAIGZNCLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2OS/c1-2-3-4-5-6-19-11-16-9(8-18)7-10(17-11)12(13,14)15/h7-8H,2-6H2,1H3.
What are the key properties of 2-hexylsulfanyl-6-(trifluoromethyl)pyrimidine-4-carbaldehyde?
2-hexylsulfanyl-6-(trifluoromethyl)pyrimidine-4-carbaldehyde has a molecular weight of 292.33 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylsulfanyl-6-(trifluoromethyl)pyrimidine-4-carbaldehyde is sourced from PubChem (CID 86067340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).