CAS 130783-02-7|3,5-Bis(trifluoromethyl)benzenethiol|3,5-bis(trifluoromethyl)benzenethiol|3,5-bis(trifluoromethyl)benzene-1-thiol|3,5-Bis(trifluoromethyl)thiophenol|3,5-二(三氟甲基)苯硫酚|3,5-双(三氟...

General Information

Structure

Molecular Formula

C₈H₄F₆S

Molecular Mass

246.1727792

Exact Mass

245.99379045

Charge

InChI

InChI=1S/C8H4F6S/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3,15H

InChIKey

KCAQWPZIMLLEAF-UHFFFAOYSA-N

Canonic Smiles

Sc1cc(cc(c1)C(F)(F)F)C(F)(F)F

Isomeric Smiles

c1c(cc(cc1C(F)(F)F)C(F)(F)F)S

Calculated Properties

JChem

Acid pKa

4.5406146

H Acceptors

H Donor

LogD (pH = 5.5)

2.945047

LogD (pH = 7.4)

2.4110408

Log P

3.82215

Molar Refractivity

46.0152

Polarizability

16.138287

Polar Surface Area

0.0

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

3,5-bis(trifluoromethyl)benzenethiol

IUPAC name

3,5-bis(trifluoromethyl)benzene-1-thiol

Synonyms

3,5-Bis(trifluoromethyl)benzenethiol3,5-Bis(trifluoromethyl)thiophenol3,5-双(三氟甲基)苯硫酚3,5-二(三氟甲基)苯硫酚3,5-Bis(trifluoromethyl)benzenethiol3,5-Bis(trifluoromethyl)thiophenol 95%3,5-Bis(trifluoromethyl)benzenethiol3,5-Bis(trifluoromethyl)thiophenol

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

MDL Number

CAS Number

Registration numbers

Properties