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: 5ml
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 5ml | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1518-72-5 / 2-methyl-1-(2-methylpropyldisulfanyl)propane
Basic Information
CAS
1518-72-5
Multi CAS
No
Molecular Formula
C8H18S2
Molecular Weight
178.400000
Exact Mass
178.084993
SMILES
CC(C)CSSCC(C)C
InChI
InChI=1S/C8H18S2/c1-7(2)5-9-10-6-8(3)4/h7-8H,5-6H2,1-4H3
InChIKey
ONJROLGQWMBXAP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
54.59
TPSA
50.6000
LogP / Solubility
WLOGP
3.68
MLOGP
3.24
XLogP3
3.6
Consensus LogP
3.51
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.47
Class (SILICOS-IT)
Slightly 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)
-1.2
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
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317
