CAS RN: 1246998-10-6
2-(Pentafluorothio)aniline, 2-(Pentafluorosulphanyl)aniline
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260111 | 100mg | Out of stock | Inquiry |
- Product code: starshine_CAS1246998-10-6
- Purity/Analytical Methods: >99.0%
1246998-10-6 / 2-(pentafluoro-lambda6-sulfanyl)aniline
Basic Information
CAS
1246998-10-6
Multi CAS
No
Molecular Formula
C6H6F5NS
Molecular Weight
219.180000
Exact Mass
219.014111
SMILES
C1=CC=C(C(=C1)N)S(F)(F)(F)(F)F
InChI
InChI=1S/C6H6F5NS/c7-13(8,9,10,11)6-4-2-1-3-5(6)12/h1-4H,12H2
InChIKey
PBQAAOKNAPOLGK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
42.25
TPSA
26.02
LogP / Solubility
WLOGP
3.93
MLOGP
3.46
XLogP3
4.5
Consensus LogP
3.96
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal]
H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501
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