1,1,1-Trifluoro-3-(hexane-1-sulfinyl)-propan-2-one

ID: ALA155396

Chembl Id: CHEMBL155396

PubChem CID: 11010182

Max Phase: Preclinical

Molecular Formula: C9H15F3O2S

Molecular Weight: 244.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCC[S+]([O-])CC(=O)C(F)(F)F

Standard InChI:  InChI=1S/C9H15F3O2S/c1-2-3-4-5-6-15(14)7-8(13)9(10,11)12/h2-7H2,1H3

Standard InChI Key:  LSJUTEXGKKBNFU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA155396

   1,1,1-Trifluoro-3-hexylsulfinylpropan-2-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 244.28

Molecular Weight (Monoisotopic): 244.0745

AlogP: 2.45

#Rotatable Bonds: 7

Polar Surface Area: 40.13

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.94

CX Basic pKa: ┄

CX LogP: 2.35

CX LogD: 2.35

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.51

Np Likeness Score: -0.04

References

1. Wheelock CE, Colvin ME, Uemura I, Olmstead MM, Sanborn JR, Nakagawa Y, Jones AD, Hammock BD..  (2002)  Use of ab initio calculations to predict the biological potency of carboxylesterase inhibitors.,  45  (25): [PMID:12459025] [10.1021/jm020072w]

2. Wheelock CE, Nishi K, Ying A, Jones PD, Colvin ME, Olmstead MM, Hammock BD..  (2008)  Influence of sulfur oxidation state and steric bulk upon trifluoromethyl ketone (TFK) binding kinetics to carboxylesterases and fatty acid amide hydrolase (FAAH).,  16  (4): [PMID:18023188] [10.1016/j.bmc.2007.10.081]

Source

Source(1):

• Scientific Literature