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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
18060-79-2 / 5-isothiocyanatopent-1-ene
Basic Information
CAS
18060-79-2
Multi CAS
No
Molecular Formula
C6H9NS
Molecular Weight
127.210000
Exact Mass
127.045570
SMILES
C=CCCCN=C=S
InChI
InChI=1S/C6H9NS/c1-2-3-4-5-7-6-8/h2H,1,3-5H2
InChIKey
DBISBKDNOKIADM-UHFFFAOYSA-N
Physical Properties
Boiling Point
182.00 to 183.00 °C. @ 760.00 mm Hg
Density
0.970-0.976 (20°)
Physical Description
Colourless to pale yellow liquid; Strong pungent irritating aroma
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
39.32
TPSA
12.36
LogP / Solubility
WLOGP
2.06
MLOGP
1.8
XLogP3
3.1
Consensus LogP
2.32
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
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)
-2.04
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
Safety & Transport
Pictogram(s)
Flammable
Acute Toxic
Irritant
Signal
Danger
GHS Hazard Statements
H226 (66.7%): Flammable liquid and vapor [Warning Flammable liquids]
H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]
H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501
