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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥98% | 0 Out of Stock | Beijing | Inquiry |
260968-03-4 / 1,3,5-tris(tert-butylsulfanyl)benzene
Basic Information
CAS
260968-03-4
Multi CAS
No
Molecular Formula
C18H30S3
Molecular Weight
342.600000
Exact Mass
342.150964
SMILES
CC(C)(C)SC1=CC(=CC(=C1)SC(C)(C)C)SC(C)(C)C
InChI
InChI=1S/C18H30S3/c1-16(2,3)19-13-10-14(20-17(4,5)6)12-15(11-13)21-18(7,8)9/h10-12H,1-9H3
InChIKey
ZIHOGUOAVUUMKB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
103.27
TPSA
75.9000
LogP / Solubility
WLOGP
7.36
MLOGP
6.49
XLogP3
6.4
Consensus LogP
6.75
Log S (ESOL)
-6.61
Class (ESOL)
Insoluble
Log S (Ali)
-7.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.35
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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