2-(trifluoromethylsulfanyl)ethylbenzene

C9H9F3S — CID 102335668

IUPAC2-(trifluoromethylsulfanyl)ethylbenzene
SMILESFC(F)(F)SCCc1ccccc1
InChIInChI=1S/C9H9F3S/c10-9(11,12)13-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyOSRXXTOOTLTGKL-UHFFFAOYSA-N
MW206.23 g/mol
LogP3.48
Rot. Bonds3

About 2-(trifluoromethylsulfanyl)ethylbenzene

2-(trifluoromethylsulfanyl)ethylbenzene (PubChem CID 102335668) has the molecular formula C9H9F3S and a molecular weight of 206.23 g/mol. Its IUPAC name is 2-(trifluoromethylsulfanyl)ethylbenzene.

Molecular Properties

Compound Name2-(trifluoromethylsulfanyl)ethylbenzene
PubChem CID102335668
Molecular FormulaC9H9F3S
Molecular Weight206.23 g/mol
Exact Mass206.04
IUPAC Name2-(trifluoromethylsulfanyl)ethylbenzene
SMILESFC(F)(F)SCCc1ccccc1
InChIInChI=1S/C9H9F3S/c10-9(11,12)13-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyOSRXXTOOTLTGKL-UHFFFAOYSA-N
XLogP3.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfanyl)ethylbenzene?
The IUPAC name of 2-(trifluoromethylsulfanyl)ethylbenzene (CID 102335668) is 2-(trifluoromethylsulfanyl)ethylbenzene.
What is the SMILES notation for 2-(trifluoromethylsulfanyl)ethylbenzene?
The canonical SMILES for 2-(trifluoromethylsulfanyl)ethylbenzene is FC(F)(F)SCCc1ccccc1.
What is the InChIKey of 2-(trifluoromethylsulfanyl)ethylbenzene?
The InChIKey is OSRXXTOOTLTGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3S/c10-9(11,12)13-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 2-(trifluoromethylsulfanyl)ethylbenzene?
2-(trifluoromethylsulfanyl)ethylbenzene has a molecular weight of 206.23 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfanyl)ethylbenzene is sourced from PubChem (CID 102335668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).