CAS RN: 4500-58-7
2-Ethylbenzenethiol
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260129 | 1g / 5g / 25g / 100g | Confirm by inquiry | Shanghai | 8-10 business days | Inquiry |
- Product code: starshine_CAS4500-58-7
- Purity/Analytical Methods: >99.0%
4500-58-7 / 2-ethylbenzenethiol
Basic Information
CAS
4500-58-7
Multi CAS
Yes
Molecular Formula
C8H10S
Molecular Weight
138.230000
Exact Mass
138.050321
InChI
InChI=1S/C8H10S/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3
InChIKey
ABROBCBIIWHVNS-UHFFFAOYSA-N
Physical Properties
Boiling Point
203.00 to 205.00 °C. @ 760.00 mm Hg
Density
1.040-1.045
Physical Description
colourless liquid with disagreeable odour
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.07
TPSA
1.0000
LogP / Solubility
WLOGP
2.54
MLOGP
2.23
XLogP3
3
Consensus LogP
2.59
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.76
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
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