2,5-difluorothiobenzaldehyde

C7H4F2S — CID 91234855

IUPAC2,5-difluorothiobenzaldehyde
SMILESFc1ccc(F)c(C=S)c1
InChIInChI=1S/C7H4F2S/c8-6-1-2-7(9)5(3-6)4-10/h1-4H
InChIKeyAXQOMPUVMPQTNY-UHFFFAOYSA-N
MW158.17 g/mol
LogP2.31
Rot. Bonds1

About 2,5-difluorothiobenzaldehyde

2,5-difluorothiobenzaldehyde (PubChem CID 91234855) has the molecular formula C7H4F2S and a molecular weight of 158.17 g/mol. Its IUPAC name is 2,5-difluorothiobenzaldehyde.

Molecular Properties

Compound Name2,5-difluorothiobenzaldehyde
PubChem CID91234855
Molecular FormulaC7H4F2S
Molecular Weight158.17 g/mol
Exact Mass158.00
IUPAC Name2,5-difluorothiobenzaldehyde
SMILESFc1ccc(F)c(C=S)c1
InChIInChI=1S/C7H4F2S/c8-6-1-2-7(9)5(3-6)4-10/h1-4H
InChIKeyAXQOMPUVMPQTNY-UHFFFAOYSA-N
XLogP2.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.17
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluorothiobenzaldehyde?
The IUPAC name of 2,5-difluorothiobenzaldehyde (CID 91234855) is 2,5-difluorothiobenzaldehyde.
What is the SMILES notation for 2,5-difluorothiobenzaldehyde?
The canonical SMILES for 2,5-difluorothiobenzaldehyde is Fc1ccc(F)c(C=S)c1.
What is the InChIKey of 2,5-difluorothiobenzaldehyde?
The InChIKey is AXQOMPUVMPQTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F2S/c8-6-1-2-7(9)5(3-6)4-10/h1-4H.
What are the key properties of 2,5-difluorothiobenzaldehyde?
2,5-difluorothiobenzaldehyde has a molecular weight of 158.17 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluorothiobenzaldehyde is sourced from PubChem (CID 91234855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).