3-(difluoromethylsulfanyl)benzaldehyde

C8H6F2OS — CID 66355767

IUPAC3-(difluoromethylsulfanyl)benzaldehyde
SMILESO=Cc1cccc(SC(F)F)c1
InChIInChI=1S/C8H6F2OS/c9-8(10)12-7-3-1-2-6(4-7)5-11/h1-5,8H
InChIKeyMYHKOCKWVBSXDY-UHFFFAOYSA-N
MW188.20 g/mol
LogP2.81
Rot. Bonds3

About 3-(difluoromethylsulfanyl)benzaldehyde

3-(difluoromethylsulfanyl)benzaldehyde (PubChem CID 66355767) has the molecular formula C8H6F2OS and a molecular weight of 188.20 g/mol. Its IUPAC name is 3-(difluoromethylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name3-(difluoromethylsulfanyl)benzaldehyde
PubChem CID66355767
Molecular FormulaC8H6F2OS
Molecular Weight188.20 g/mol
Exact Mass188.01
IUPAC Name3-(difluoromethylsulfanyl)benzaldehyde
SMILESO=Cc1cccc(SC(F)F)c1
InChIInChI=1S/C8H6F2OS/c9-8(10)12-7-3-1-2-6(4-7)5-11/h1-5,8H
InChIKeyMYHKOCKWVBSXDY-UHFFFAOYSA-N
XLogP2.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 52.81
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-(difluoromethylsulfanyl)benzaldehyde?
The IUPAC name of 3-(difluoromethylsulfanyl)benzaldehyde (CID 66355767) is 3-(difluoromethylsulfanyl)benzaldehyde.
What is the SMILES notation for 3-(difluoromethylsulfanyl)benzaldehyde?
The canonical SMILES for 3-(difluoromethylsulfanyl)benzaldehyde is O=Cc1cccc(SC(F)F)c1.
What is the InChIKey of 3-(difluoromethylsulfanyl)benzaldehyde?
The InChIKey is MYHKOCKWVBSXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2OS/c9-8(10)12-7-3-1-2-6(4-7)5-11/h1-5,8H.
What are the key properties of 3-(difluoromethylsulfanyl)benzaldehyde?
3-(difluoromethylsulfanyl)benzaldehyde has a molecular weight of 188.20 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylsulfanyl)benzaldehyde is sourced from PubChem (CID 66355767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).