4-[4-(difluoromethylsulfanyl)phenyl]-3-methylbenzaldehyde

C15H12F2OS — CID 81447109

IUPAC4-[4-(difluoromethylsulfanyl)phenyl]-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1-c1ccc(SC(F)F)cc1
InChIInChI=1S/C15H12F2OS/c1-10-8-11(9-18)2-7-14(10)12-3-5-13(6-4-12)19-15(16)17/h2-9,15H,1H3
InChIKeyZFVOYNZWGUQTQS-UHFFFAOYSA-N
MW278.32 g/mol
LogP4.79
Rot. Bonds4

About 4-[4-(difluoromethylsulfanyl)phenyl]-3-methylbenzaldehyde

4-[4-(difluoromethylsulfanyl)phenyl]-3-methylbenzaldehyde (PubChem CID 81447109) has the molecular formula C15H12F2OS and a molecular weight of 278.32 g/mol. Its IUPAC name is 4-[4-(difluoromethylsulfanyl)phenyl]-3-methylbenzaldehyde.

Molecular Properties

Compound Name4-[4-(difluoromethylsulfanyl)phenyl]-3-methylbenzaldehyde
PubChem CID81447109
Molecular FormulaC15H12F2OS
Molecular Weight278.32 g/mol
Exact Mass278.06
IUPAC Name4-[4-(difluoromethylsulfanyl)phenyl]-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1-c1ccc(SC(F)F)cc1
InChIInChI=1S/C15H12F2OS/c1-10-8-11(9-18)2-7-14(10)12-3-5-13(6-4-12)19-15(16)17/h2-9,15H,1H3
InChIKeyZFVOYNZWGUQTQS-UHFFFAOYSA-N
XLogP4.79
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 ≤ 54.79
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

3-methyl-4-(4-methylphenyl)benzaldehyde
CID 81447593
4-(3,5-difluorophenyl)-3-methylbenzaldehyde
CID 81448215
4-[2-(difluoromethyl)phenyl]-3-methylbenzaldehyde
CID 89139650
5-[4-(difluoromethylsulfanyl)phenyl]-4-fluoro-2-methylaniline
CID 107593629
3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde
CID 102755549
4-(4-chloro-3-methoxyphenyl)-3-methylbenzaldehyde
CID 81447221
4-[4-(difluoromethylsulfanyl)phenyl]-2-methylaniline
CID 54912624
1-[3-[4-(difluoromethylsulfanyl)phenyl]-4-methylphenyl]-N-methylmethanamine
CID 105408442
2-(4-formylphenyl)sulfanylpropanoic acid
CID 112704101
4-(3,4-difluorophenyl)sulfanyl-3-methylbenzaldehyde
CID 63802374
4-(2,5-difluorophenyl)-3-methylbenzaldehyde
CID 81446927
3-methyl-4-[2-(methylaminosulfanyl)phenyl]benzaldehyde
CID 59102476

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethylsulfanyl)phenyl]-3-methylbenzaldehyde?
The IUPAC name of 4-[4-(difluoromethylsulfanyl)phenyl]-3-methylbenzaldehyde (CID 81447109) is 4-[4-(difluoromethylsulfanyl)phenyl]-3-methylbenzaldehyde.
What is the SMILES notation for 4-[4-(difluoromethylsulfanyl)phenyl]-3-methylbenzaldehyde?
The canonical SMILES for 4-[4-(difluoromethylsulfanyl)phenyl]-3-methylbenzaldehyde is Cc1cc(C=O)ccc1-c1ccc(SC(F)F)cc1.
What is the InChIKey of 4-[4-(difluoromethylsulfanyl)phenyl]-3-methylbenzaldehyde?
The InChIKey is ZFVOYNZWGUQTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2OS/c1-10-8-11(9-18)2-7-14(10)12-3-5-13(6-4-12)19-15(16)17/h2-9,15H,1H3.
What are the key properties of 4-[4-(difluoromethylsulfanyl)phenyl]-3-methylbenzaldehyde?
4-[4-(difluoromethylsulfanyl)phenyl]-3-methylbenzaldehyde has a molecular weight of 278.32 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethylsulfanyl)phenyl]-3-methylbenzaldehyde is sourced from PubChem (CID 81447109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).