CAS RN: 19813-90-2
4-Phenylbenzenethiol
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260203 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: starshine_CAS19813-90-2
- Purity/Analytical Methods: >99.0%
19813-90-2 / 4-phenylbenzenethiol
Basic Information
CAS
19813-90-2
Multi CAS
No
Molecular Formula
C12H10S
Molecular Weight
186.270000
Exact Mass
186.050321
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)S
InChI
InChI=1S/C12H10S/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H
InChIKey
KRVHFFQFZQSNLB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
59.13
TPSA
1.0000
LogP / Solubility
WLOGP
3.64
MLOGP
3.2
XLogP3
4.1
Consensus LogP
3.65
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
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
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H400 (95.1%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, P391, and P501
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