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CAS 614-69-7 o-Tolyl Isothiocyanate molecular structure lightbox
CAS RN: 614-69-7

o-Tolyl Isothiocyanate

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250520 100g Out of stock 8-10 business days Inquiry
Batchno.20250221 1g In stock Shanghai, Guangdong Inquiry
Batchno.20251110 25g In stock Shanghai Inquiry
Batchno.20250724 5g In stock Shanghai, Shandong, Guangdong Inquiry
  • Product code: SSC-170274
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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: 100g
  • Available purity: ＞97%
  • 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 614-69-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ＞97% 0 Out of Stock Shenzhen Inquiry

614-69-7 / 1-isothiocyanato-2-methylbenzene

Standard CAS: 614-69-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
614-69-7
Multi CAS
Yes
Molecular Formula
C8H7NS
Molecular Weight
149.210000
Exact Mass
149.029920
InChI
InChI=1S/C8H7NS/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3
InChIKey
JYKYYPPZLPVIBY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
45.87
TPSA
12.36

LogP / Solubility

WLOGP
2.73
MLOGP
2.4
XLogP3
3.7
Consensus LogP
2.94
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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)
-1.69

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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