3,5-difluoro-4-pyridin-2-ylsulfanylbenzaldehyde

C12H7F2NOS — CID 63803191

IUPAC3,5-difluoro-4-pyridin-2-ylsulfanylbenzaldehyde
SMILESO=Cc1cc(F)c(Sc2ccccn2)c(F)c1
InChIInChI=1S/C12H7F2NOS/c13-9-5-8(7-16)6-10(14)12(9)17-11-3-1-2-4-15-11/h1-7H
InChIKeyWHKYCUYKXJENKZ-UHFFFAOYSA-N
MW251.26 g/mol
LogP3.32
Rot. Bonds3

About 3,5-difluoro-4-pyridin-2-ylsulfanylbenzaldehyde

3,5-difluoro-4-pyridin-2-ylsulfanylbenzaldehyde (PubChem CID 63803191) has the molecular formula C12H7F2NOS and a molecular weight of 251.26 g/mol. Its IUPAC name is 3,5-difluoro-4-pyridin-2-ylsulfanylbenzaldehyde.

Molecular Properties

Compound Name3,5-difluoro-4-pyridin-2-ylsulfanylbenzaldehyde
PubChem CID63803191
Molecular FormulaC12H7F2NOS
Molecular Weight251.26 g/mol
Exact Mass251.02
IUPAC Name3,5-difluoro-4-pyridin-2-ylsulfanylbenzaldehyde
SMILESO=Cc1cc(F)c(Sc2ccccn2)c(F)c1
InChIInChI=1S/C12H7F2NOS/c13-9-5-8(7-16)6-10(14)12(9)17-11-3-1-2-4-15-11/h1-7H
InChIKeyWHKYCUYKXJENKZ-UHFFFAOYSA-N
XLogP3.32
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-pyridin-2-ylsulfanylbenzaldehyde?
The IUPAC name of 3,5-difluoro-4-pyridin-2-ylsulfanylbenzaldehyde (CID 63803191) is 3,5-difluoro-4-pyridin-2-ylsulfanylbenzaldehyde.
What is the SMILES notation for 3,5-difluoro-4-pyridin-2-ylsulfanylbenzaldehyde?
The canonical SMILES for 3,5-difluoro-4-pyridin-2-ylsulfanylbenzaldehyde is O=Cc1cc(F)c(Sc2ccccn2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-pyridin-2-ylsulfanylbenzaldehyde?
The InChIKey is WHKYCUYKXJENKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F2NOS/c13-9-5-8(7-16)6-10(14)12(9)17-11-3-1-2-4-15-11/h1-7H.
What are the key properties of 3,5-difluoro-4-pyridin-2-ylsulfanylbenzaldehyde?
3,5-difluoro-4-pyridin-2-ylsulfanylbenzaldehyde has a molecular weight of 251.26 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-pyridin-2-ylsulfanylbenzaldehyde is sourced from PubChem (CID 63803191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).