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: ≥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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1122-82-3 / isothiocyanatocyclohexane
Cyclohexyl isothiocyanate | Cyclohexane, isothiocyanato- | EINECS 214-361-9
Basic Information
CAS
1122-82-3
Multi CAS
No
Molecular Formula
C7H11NS
Molecular Weight
141.240000
Exact Mass
141.061221
SMILES
C1CCC(CC1)N=C=S
InChI
InChI=1S/C7H11NS/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2
InChIKey
MZSJGCPBOVTKHR-UHFFFAOYSA-N
Synonyms
Cyclohexyl isothiocyanate
Cyclohexane, isothiocyanato-
EINECS 214-361-9
NSC 60129
cyclohexane isothiocyanate
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
41.9
TPSA
12.36
LogP / Solubility
WLOGP
2.42
MLOGP
2.12
XLogP3
3.4
Consensus LogP
2.65
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
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)
-1.86
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)
Corrosive
Irritant
Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (14.6%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (12.5%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H314 (97.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H317 (87.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H318 (85.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P342+P316, P362+P364, P363, P403, P405, and P501
