4-[(3,4-difluorophenyl)methylsulfanyl]benzaldehyde

C14H10F2OS — CID 113384650

IUPAC4-[(3,4-difluorophenyl)methylsulfanyl]benzaldehyde
SMILESO=Cc1ccc(SCc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C14H10F2OS/c15-13-6-3-11(7-14(13)16)9-18-12-4-1-10(8-17)2-5-12/h1-8H,9H2
InChIKeyLGCIMWFPEHVLCK-UHFFFAOYSA-N
MW264.30 g/mol
LogP4.07
Rot. Bonds4

About 4-[(3,4-difluorophenyl)methylsulfanyl]benzaldehyde

4-[(3,4-difluorophenyl)methylsulfanyl]benzaldehyde (PubChem CID 113384650) has the molecular formula C14H10F2OS and a molecular weight of 264.30 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)methylsulfanyl]benzaldehyde.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)methylsulfanyl]benzaldehyde
PubChem CID113384650
Molecular FormulaC14H10F2OS
Molecular Weight264.30 g/mol
Exact Mass264.04
IUPAC Name4-[(3,4-difluorophenyl)methylsulfanyl]benzaldehyde
SMILESO=Cc1ccc(SCc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C14H10F2OS/c15-13-6-3-11(7-14(13)16)9-18-12-4-1-10(8-17)2-5-12/h1-8H,9H2
InChIKeyLGCIMWFPEHVLCK-UHFFFAOYSA-N
XLogP4.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)methylsulfanyl]benzaldehyde?
The IUPAC name of 4-[(3,4-difluorophenyl)methylsulfanyl]benzaldehyde (CID 113384650) is 4-[(3,4-difluorophenyl)methylsulfanyl]benzaldehyde.
What is the SMILES notation for 4-[(3,4-difluorophenyl)methylsulfanyl]benzaldehyde?
The canonical SMILES for 4-[(3,4-difluorophenyl)methylsulfanyl]benzaldehyde is O=Cc1ccc(SCc2ccc(F)c(F)c2)cc1.
What is the InChIKey of 4-[(3,4-difluorophenyl)methylsulfanyl]benzaldehyde?
The InChIKey is LGCIMWFPEHVLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2OS/c15-13-6-3-11(7-14(13)16)9-18-12-4-1-10(8-17)2-5-12/h1-8H,9H2.
What are the key properties of 4-[(3,4-difluorophenyl)methylsulfanyl]benzaldehyde?
4-[(3,4-difluorophenyl)methylsulfanyl]benzaldehyde has a molecular weight of 264.30 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)methylsulfanyl]benzaldehyde is sourced from PubChem (CID 113384650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).