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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥98% | 0 Out of Stock | Beijing | Inquiry |
592-82-5 / 1-isothiocyanatobutane
Basic Information
CAS
592-82-5
Multi CAS
Yes
Molecular Formula
C5H9NS
Molecular Weight
115.200000
Exact Mass
115.045570
InChI
InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3
InChIKey
LIMQQADUEULBSO-UHFFFAOYSA-N
Physical Properties
Boiling Point
168.00 °C. @ 760.00 mm Hg
Density
0.952-0.958
Physical Description
Yellowish liquid; Strong irritating green aroma
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
34.8
TPSA
12.36
LogP / Solubility
WLOGP
1.89
MLOGP
1.65
XLogP3
2.9
Consensus LogP
2.15
Log S (ESOL)
-1.55
Class (ESOL)
Soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.34
Class (SILICOS-IT)
Moderately 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)
-2.08
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
