CAS 34451-26-8|3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-thiol|1H,1H,2H,2H-Perfluorooctanethiol 97+%|3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-thiol|1H,1H,2H,2H-Perfluorooctyl mercaptan|...

General Information

Structure

Molecular Formula

C₈H₅F₁₃S

Molecular Mass

380.1695416

Exact Mass

379.99043802

Charge

InChI

InChI=1S/C8H5F13S/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h22H,1-2H2

InChIKey

GTPHVVCYEWPQFE-UHFFFAOYSA-N

Canonic Smiles

SCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

Isomeric Smiles

SCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

Calculated Properties

JChem

Acid pKa

10.145332

H Acceptors

H Donor

LogD (pH = 5.5)

5.461396

LogD (pH = 7.4)

5.4606814

Log P

5.4614053

Molar Refractivity

47.5318

Polarizability

18.167595

Polar Surface Area

0.0

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-thiol

Synonyms

1H,1H,2H,2H-Perfluorooctanethiol 97+%1H,1H,2H,2H-Perfluorooctyl mercaptan3,3,4,4,5,5,6,6,7,7,8,8,8-十三氟-1-辛硫醇1H,1H,2H,2H-全氟辛基硫醇1H,1H,2H,2H-全氟-1-辛硫醇3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-octanethiol1H,1H,2H,2H-Perfluoro-1-octanethiol

IUPAC name

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-thiol

Names and Identifiers

Registration numbers

MDL Number

PubChem SID

CAS Number

PubChem CID