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CAS 1352947-63-7 1-Methyl-3-[6-(methylthio)hexyl]imidazolium p-Toluenesulfonate molecular structure lightbox
CAS RN: 1352947-63-7

1-Methyl-3-[6-(methylthio)hexyl]imidazolium p-Toluenesulfonate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250128 250mg In stock Shanghai Inquiry
  • Product code: SSC-043468
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1352947-63-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

1352947-63-7 / 4-methylbenzenesulfonate;1-methyl-3-(6-methylsulfanylhexyl)imidazol-1-ium

Standard CAS: 1352947-63-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1352947-63-7
Multi CAS
No
Molecular Formula
C18H28N2O3S2
Molecular Weight
384.600000
Exact Mass
384.154135
SMILES
CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CN(C=C1)CCCCCCSC
InChI
InChI=1S/C11H21N2S.C7H8O3S/c1-12-8-9-13(11-12)7-5-3-4-6-10-14-2;1-6-2-4-7(5-3-6)11(8,9)10/h8-9,11H,3-7,10H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKey
OVUBPNDERNKKQU-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
11
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
5
Molar refractivity
101.6
TPSA
66.01

LogP / Solubility

WLOGP
3.14
MLOGP
2.78
XLogP3
3.14
Consensus LogP
3.02
Log S (ESOL)
-4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.72
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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