CAS RN: 737000-89-4
(1S,2S)-(+)-2-BENZYLOXYCYCLOHEXYL 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.20250304 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS737000-89-4
- Purity/Analytical Methods: >99.0%
737000-89-4 / [(1S,2S)-2-isothiocyanatocyclohexyl]oxymethylbenzene
Basic Information
CAS
737000-89-4
Multi CAS
Yes
Molecular Formula
C14H17NOS
Molecular Weight
247.360000
Exact Mass
247.103085
InChI
InChI=1S/C14H17NOS/c17-11-15-13-8-4-5-9-14(13)16-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-10H2/t13-,14-/m0/s1
InChIKey
DNRPSBSMXLYTQF-KBPBESRZSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
72.3
TPSA
21.59
LogP / Solubility
WLOGP
3.62
MLOGP
3.19
XLogP3
4.2
Consensus LogP
3.67
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.75
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)
-1.66
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
2.5
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