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: 1g
- Available purity: ≥97%
- 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 |
|---|---|---|---|---|
| 1g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
505-79-3 / 1-isothiocyanato-3-methylsulfanylpropane
Basic Information
CAS
505-79-3
Multi CAS
No
Molecular Formula
C5H9NS2
Molecular Weight
147.300000
Exact Mass
147.017642
InChI
InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3
InChIKey
LDKSCZJUIURGMW-UHFFFAOYSA-N
Physical Properties
Boiling Point
254.00 °C. @ 760.00 mm Hg
Density
1.099-1.105
Physical Description
Colourless to yellow liquid; Raddish-like, irritating aroma
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.8
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
42.89
TPSA
12.36
LogP / Solubility
WLOGP
1.84
MLOGP
1.61
XLogP3
2.6
Consensus LogP
2.02
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-2.1
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
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)
-2.31
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
