Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥98%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
766-92-7 / methylsulfanylmethylbenzene
Basic Information
CAS
766-92-7
Multi CAS
No
Molecular Formula
C8H10S
Molecular Weight
138.230000
Exact Mass
138.050321
InChI
InChI=1S/C8H10S/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKey
OFQPKKGMNWASPN-UHFFFAOYSA-N
Physical Properties
Melting Point
-30 °C
Boiling Point
196.00 to 198.00 °C. @ 760.00 mm Hg
Density
1.015-1.020
Physical Description
Colorless liquid with odor of "stench"; Not miscible in water;
Liquid
colourless liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
43.66
TPSA
25.3000
LogP / Solubility
WLOGP
2.55
MLOGP
2.24
XLogP3
1.9
Consensus LogP
2.23
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
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)
-1.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 1155-00-6
- Product Code: ICTB0503
- Purity/Analytical method: >98.0%(GC)(N)
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