3,3,3-trifluoropropylsulfanylbenzene

C9H9F3S — CID 13499148

IUPAC3,3,3-trifluoropropylsulfanylbenzene
SMILESFC(F)(F)CCSc1ccccc1
InChIInChI=1S/C9H9F3S/c10-9(11,12)6-7-13-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyZLBWLAAFXZPFKH-UHFFFAOYSA-N
MW206.23 g/mol
LogP3.73
Rot. Bonds3

About 3,3,3-trifluoropropylsulfanylbenzene

3,3,3-trifluoropropylsulfanylbenzene (PubChem CID 13499148) has the molecular formula C9H9F3S and a molecular weight of 206.23 g/mol. Its IUPAC name is 3,3,3-trifluoropropylsulfanylbenzene.

Molecular Properties

Compound Name3,3,3-trifluoropropylsulfanylbenzene
PubChem CID13499148
Molecular FormulaC9H9F3S
Molecular Weight206.23 g/mol
Exact Mass206.04
IUPAC Name3,3,3-trifluoropropylsulfanylbenzene
SMILESFC(F)(F)CCSc1ccccc1
InChIInChI=1S/C9H9F3S/c10-9(11,12)6-7-13-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyZLBWLAAFXZPFKH-UHFFFAOYSA-N
XLogP3.73
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 ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropylsulfanylbenzene?
The IUPAC name of 3,3,3-trifluoropropylsulfanylbenzene (CID 13499148) is 3,3,3-trifluoropropylsulfanylbenzene.
What is the SMILES notation for 3,3,3-trifluoropropylsulfanylbenzene?
The canonical SMILES for 3,3,3-trifluoropropylsulfanylbenzene is FC(F)(F)CCSc1ccccc1.
What is the InChIKey of 3,3,3-trifluoropropylsulfanylbenzene?
The InChIKey is ZLBWLAAFXZPFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3S/c10-9(11,12)6-7-13-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 3,3,3-trifluoropropylsulfanylbenzene?
3,3,3-trifluoropropylsulfanylbenzene has a molecular weight of 206.23 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropylsulfanylbenzene is sourced from PubChem (CID 13499148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).