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CAS 66609-04-9 2-ETHYL-6-METHYLPHENYL ISOTHIOCYANATE molecular structure lightbox
CAS RN: 66609-04-9

2-ETHYL-6-METHYLPHENYL ISOTHIOCYANATE

Product Availability

Choose a grade to view its available package options.

2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250519 1g In stock Inquiry
Batchno.20260625 5g Out of stock Inquiry
  • Product code: SSC-176288
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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 66609-04-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

66609-04-9 / 1-ethyl-2-isothiocyanato-3-methylbenzene

Standard CAS: 66609-04-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
66609-04-9
Multi CAS
No
Molecular Formula
C10H11NS
Molecular Weight
177.270000
Exact Mass
177.061221
InChI
InChI=1S/C10H11NS/c1-3-9-6-4-5-8(2)10(9)11-7-12/h4-6H,3H2,1-2H3
InChIKey
IPCSOFYQRXYMDN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
55.24
TPSA
12.36

LogP / Solubility

WLOGP
3.29
MLOGP
2.89
XLogP3
4.5
Consensus LogP
3.56
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
Class (SILICOS-IT)
Poorly 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)
-1.46

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

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