2,2,2-trifluoroethylsulfanylmethylbenzene

C9H9F3S — CID 2737790

IUPAC2,2,2-trifluoroethylsulfanylmethylbenzene
SMILESFC(F)(F)CSCc1ccccc1
InChIInChI=1S/C9H9F3S/c10-9(11,12)7-13-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyZDVBYNCJCIYCFO-UHFFFAOYSA-N
MW206.23 g/mol
LogP3.48
Rot. Bonds3

About 2,2,2-trifluoroethylsulfanylmethylbenzene

2,2,2-trifluoroethylsulfanylmethylbenzene (PubChem CID 2737790) has the molecular formula C9H9F3S and a molecular weight of 206.23 g/mol. Its IUPAC name is 2,2,2-trifluoroethylsulfanylmethylbenzene.

Molecular Properties

Compound Name2,2,2-trifluoroethylsulfanylmethylbenzene
PubChem CID2737790
Molecular FormulaC9H9F3S
Molecular Weight206.23 g/mol
Exact Mass206.04
IUPAC Name2,2,2-trifluoroethylsulfanylmethylbenzene
SMILESFC(F)(F)CSCc1ccccc1
InChIInChI=1S/C9H9F3S/c10-9(11,12)7-13-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyZDVBYNCJCIYCFO-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 2,2,2-trifluoroethylsulfanylmethylbenzene?
The IUPAC name of 2,2,2-trifluoroethylsulfanylmethylbenzene (CID 2737790) is 2,2,2-trifluoroethylsulfanylmethylbenzene.
What is the SMILES notation for 2,2,2-trifluoroethylsulfanylmethylbenzene?
The canonical SMILES for 2,2,2-trifluoroethylsulfanylmethylbenzene is FC(F)(F)CSCc1ccccc1.
What is the InChIKey of 2,2,2-trifluoroethylsulfanylmethylbenzene?
The InChIKey is ZDVBYNCJCIYCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3S/c10-9(11,12)7-13-6-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 2,2,2-trifluoroethylsulfanylmethylbenzene?
2,2,2-trifluoroethylsulfanylmethylbenzene 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 2,2,2-trifluoroethylsulfanylmethylbenzene is sourced from PubChem (CID 2737790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).