CAS RN: 737000-86-1
(S)-(+)-2-NONYL ISOTHIOCYANATE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250512 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS737000-86-1
- Purity/Analytical Methods: >99.0%
737000-86-1 / (2S)-2-isothiocyanatononane
Basic Information
CAS
737000-86-1
Multi CAS
Yes
Molecular Formula
C10H19NS
Molecular Weight
185.330000
Exact Mass
185.123821
InChI
InChI=1S/C10H19NS/c1-3-4-5-6-7-8-10(2)11-9-12/h10H,3-8H2,1-2H3/t10-/m0/s1
InChIKey
MQPOQQFZEYBCRM-JTQLQIEISA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.9
Rotatable bonds
7
H-bond acceptors
2
Molar refractivity
57.86
TPSA
12.36
LogP / Solubility
WLOGP
3.84
MLOGP
3.38
XLogP3
5.4
Consensus LogP
4.21
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.89
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.13
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
2
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