3,5-bis(trifluoromethyl)benzenethiol

ID: ALA4632641

Chembl Id: CHEMBL4632641

Cas Number: 130783-02-7

PubChem CID: 518690

Product Number: S41921

Max Phase: Preclinical

Molecular Formula: C8H4F6S

Molecular Weight: 246.18

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cc(S)cc(C(F)(F)F)c1

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

Standard InChI Key:  KCAQWPZIMLLEAF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4632641

   3,5-Bis(trifluoromethyl)benzenethiol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 246.18

Molecular Weight (Monoisotopic): 245.9938

AlogP: 4.01

#Rotatable Bonds: ┄

Polar Surface Area: 0.00

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.54

CX Basic pKa: ┄

CX LogP: 3.82

CX LogD: 2.41

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.52

Np Likeness Score: -0.77

References

1. Petri L, Ábrányi-Balogh P, Varga PR, Imre T, Keserű GM..  (2020)  Comparative reactivity analysis of small-molecule thiol surrogates.,  28  (7): [PMID:32081630] [10.1016/j.bmc.2020.115357]

2. Petri L, Egyed A, Bajusz D, Imre T, Hetényi A, Martinek T, Ábrányi-Balogh P, Keserű GM..  (2020)  An electrophilic warhead library for mapping the reactivity and accessibility of tractable cysteines in protein kinases.,  207  [PMID:32971426] [10.1016/j.ejmech.2020.112836]

Source

Source(1):

• Scientific Literature