CAS RN: 4430-35-7
1-ISOTHIOCYANATO-6-(METHYLSULFINYL)-HEXANE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250422 | 5mg / 10mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS4430-35-7
- Purity/Analytical Methods: >99.0%
4430-35-7 / 1-isothiocyanato-6-methylsulfinylhexane
Basic Information
CAS
4430-35-7
Multi CAS
No
Molecular Formula
C8H15NOS2
Molecular Weight
205.300000
Exact Mass
205.059506
InChI
InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3
InChIKey
XQZVZULJKVALRI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.88
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
57.29
TPSA
29.43
LogP / Solubility
WLOGP
2.03
MLOGP
1.79
XLogP3
2.1
Consensus LogP
1.97
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.52
Class (SILICOS-IT)
Poorly 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)
-2.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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