3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]benzaldehyde

C15H12F2OS — CID 63803067

IUPAC3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]benzaldehyde
SMILESCc1ccccc1CSc1c(F)cc(C=O)cc1F
InChIInChI=1S/C15H12F2OS/c1-10-4-2-3-5-12(10)9-19-15-13(16)6-11(8-18)7-14(15)17/h2-8H,9H2,1H3
InChIKeyRZYDVNRVZGCMFK-UHFFFAOYSA-N
MW278.32 g/mol
LogP4.38
Rot. Bonds4

About 3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]benzaldehyde

3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]benzaldehyde (PubChem CID 63803067) has the molecular formula C15H12F2OS and a molecular weight of 278.32 g/mol. Its IUPAC name is 3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]benzaldehyde.

Molecular Properties

Compound Name3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]benzaldehyde
PubChem CID63803067
Molecular FormulaC15H12F2OS
Molecular Weight278.32 g/mol
Exact Mass278.06
IUPAC Name3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]benzaldehyde
SMILESCc1ccccc1CSc1c(F)cc(C=O)cc1F
InChIInChI=1S/C15H12F2OS/c1-10-4-2-3-5-12(10)9-19-15-13(16)6-11(8-18)7-14(15)17/h2-8H,9H2,1H3
InChIKeyRZYDVNRVZGCMFK-UHFFFAOYSA-N
XLogP4.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(Methylthio)benzaldehyde
CID 76985
Benzaldehyde, p-phenylthio-
CID 71023
4'-(Methylthio)(1,1'-biphenyl)-4-carboxaldehyde
CID 1394475
3-(4-Methylthiophenyl)benzaldehyde
CID 1394459
4-[(Trifluoromethyl)sulfanyl]benzaldehyde
CID 2777846
4-((tert-Butyl)sulphanyl)benzaldehyde
CID 11401312
trans-4-Fluoro-4'-(methylthio)chalcone
CID 5377906
4-[(Difluoromethyl)sulfanyl]benzaldehyde
CID 14421292
2-(4-Methylthiophen-3-yl)benzaldehyde
CID 86621083
2-(Benzylsulfanyl)benzaldehyde
CID 11117809
trans-4'-Fluoro-4-(methylthio)chalcone
CID 5377905
4-[2-(Fluoromethylsulfanyl)phenyl]benzaldehyde
CID 168277042

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]benzaldehyde?
The IUPAC name of 3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]benzaldehyde (CID 63803067) is 3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]benzaldehyde.
What is the SMILES notation for 3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]benzaldehyde?
The canonical SMILES for 3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]benzaldehyde is Cc1ccccc1CSc1c(F)cc(C=O)cc1F.
What is the InChIKey of 3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]benzaldehyde?
The InChIKey is RZYDVNRVZGCMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2OS/c1-10-4-2-3-5-12(10)9-19-15-13(16)6-11(8-18)7-14(15)17/h2-8H,9H2,1H3.
What are the key properties of 3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]benzaldehyde?
3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]benzaldehyde has a molecular weight of 278.32 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]benzaldehyde is sourced from PubChem (CID 63803067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).