2,5-difluoro-3-methylsulfanylbenzaldehyde

C8H6F2OS — CID 117275473

IUPAC2,5-difluoro-3-methylsulfanylbenzaldehyde
SMILESCSc1cc(F)cc(C=O)c1F
InChIInChI=1S/C8H6F2OS/c1-12-7-3-6(9)2-5(4-11)8(7)10/h2-4H,1H3
InChIKeyFALGBFVFBPVUKT-UHFFFAOYSA-N
MW188.20 g/mol
LogP2.50
Rot. Bonds2

About 2,5-difluoro-3-methylsulfanylbenzaldehyde

2,5-difluoro-3-methylsulfanylbenzaldehyde (PubChem CID 117275473) has the molecular formula C8H6F2OS and a molecular weight of 188.20 g/mol. Its IUPAC name is 2,5-difluoro-3-methylsulfanylbenzaldehyde.

Molecular Properties

Compound Name2,5-difluoro-3-methylsulfanylbenzaldehyde
PubChem CID117275473
Molecular FormulaC8H6F2OS
Molecular Weight188.20 g/mol
Exact Mass188.01
IUPAC Name2,5-difluoro-3-methylsulfanylbenzaldehyde
SMILESCSc1cc(F)cc(C=O)c1F
InChIInChI=1S/C8H6F2OS/c1-12-7-3-6(9)2-5(4-11)8(7)10/h2-4H,1H3
InChIKeyFALGBFVFBPVUKT-UHFFFAOYSA-N
XLogP2.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 52.50
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

5-fluoro-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde
CID 130825606
2,5-difluoro-3-iodobenzaldehyde
CID 119015446
2-(2,5-difluoro-3-methylsulfanylphenyl)propanoic acid
CID 117336105
2-chloro-3-fluoro-4-methylsulfanylbenzaldehyde
CID 146035038
2,3,4,5-tetrafluorobenzaldehyde
CID 2734023
2-(difluoromethoxy)-5-fluoro-3-methylbenzaldehyde
CID 131378836
2-(2,5-difluoro-3-formylphenyl)acetonitrile
CID 171009879
2-bromo-3,5-difluorobenzaldehyde
CID 58572675
3,5-difluoro-2-iodobenzaldehyde
CID 130769283
5-fluoro-2-methyl-3-methylsulfanylbenzoic acid
CID 164895491
2-chloro-3-ethoxy-5-fluorobenzaldehyde
CID 171005753
4-amino-3-fluoro-2-methyl-6-methylsulfanylbenzaldehyde
CID 170421497

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-3-methylsulfanylbenzaldehyde?
The IUPAC name of 2,5-difluoro-3-methylsulfanylbenzaldehyde (CID 117275473) is 2,5-difluoro-3-methylsulfanylbenzaldehyde.
What is the SMILES notation for 2,5-difluoro-3-methylsulfanylbenzaldehyde?
The canonical SMILES for 2,5-difluoro-3-methylsulfanylbenzaldehyde is CSc1cc(F)cc(C=O)c1F.
What is the InChIKey of 2,5-difluoro-3-methylsulfanylbenzaldehyde?
The InChIKey is FALGBFVFBPVUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2OS/c1-12-7-3-6(9)2-5(4-11)8(7)10/h2-4H,1H3.
What are the key properties of 2,5-difluoro-3-methylsulfanylbenzaldehyde?
2,5-difluoro-3-methylsulfanylbenzaldehyde has a molecular weight of 188.20 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-3-methylsulfanylbenzaldehyde is sourced from PubChem (CID 117275473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).