3-fluoro-2-[(2-methylphenyl)methylsulfanyl]benzaldehyde

C15H13FOS — CID 114070218

IUPAC3-fluoro-2-[(2-methylphenyl)methylsulfanyl]benzaldehyde
SMILESCc1ccccc1CSc1c(F)cccc1C=O
InChIInChI=1S/C15H13FOS/c1-11-5-2-3-6-13(11)10-18-15-12(9-17)7-4-8-14(15)16/h2-9H,10H2,1H3
InChIKeySZQSOESQDMTSCV-UHFFFAOYSA-N
MW260.33 g/mol
LogP4.24
Rot. Bonds4

About 3-fluoro-2-[(2-methylphenyl)methylsulfanyl]benzaldehyde

3-fluoro-2-[(2-methylphenyl)methylsulfanyl]benzaldehyde (PubChem CID 114070218) has the molecular formula C15H13FOS and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-fluoro-2-[(2-methylphenyl)methylsulfanyl]benzaldehyde.

Molecular Properties

Compound Name3-fluoro-2-[(2-methylphenyl)methylsulfanyl]benzaldehyde
PubChem CID114070218
Molecular FormulaC15H13FOS
Molecular Weight260.33 g/mol
Exact Mass260.07
IUPAC Name3-fluoro-2-[(2-methylphenyl)methylsulfanyl]benzaldehyde
SMILESCc1ccccc1CSc1c(F)cccc1C=O
InChIInChI=1S/C15H13FOS/c1-11-5-2-3-6-13(11)10-18-15-12(9-17)7-4-8-14(15)16/h2-9H,10H2,1H3
InChIKeySZQSOESQDMTSCV-UHFFFAOYSA-N
XLogP4.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 54.24
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 3-fluoro-2-[(2-methylphenyl)methylsulfanyl]benzaldehyde?
The IUPAC name of 3-fluoro-2-[(2-methylphenyl)methylsulfanyl]benzaldehyde (CID 114070218) is 3-fluoro-2-[(2-methylphenyl)methylsulfanyl]benzaldehyde.
What is the SMILES notation for 3-fluoro-2-[(2-methylphenyl)methylsulfanyl]benzaldehyde?
The canonical SMILES for 3-fluoro-2-[(2-methylphenyl)methylsulfanyl]benzaldehyde is Cc1ccccc1CSc1c(F)cccc1C=O.
What is the InChIKey of 3-fluoro-2-[(2-methylphenyl)methylsulfanyl]benzaldehyde?
The InChIKey is SZQSOESQDMTSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FOS/c1-11-5-2-3-6-13(11)10-18-15-12(9-17)7-4-8-14(15)16/h2-9H,10H2,1H3.
What are the key properties of 3-fluoro-2-[(2-methylphenyl)methylsulfanyl]benzaldehyde?
3-fluoro-2-[(2-methylphenyl)methylsulfanyl]benzaldehyde has a molecular weight of 260.33 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[(2-methylphenyl)methylsulfanyl]benzaldehyde is sourced from PubChem (CID 114070218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).