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CAS 76536-95-3 3-Thienyl isocyanate molecular structure lightbox
CAS RN: 76536-95-3

3-Thienyl isocyanate

  • Product code: SSC-185949
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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: 5g
  • 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 76536-95-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

76536-95-3 / 3-isocyanatothiophene

Standard CAS: 76536-95-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
76536-95-3
Multi CAS
No
Molecular Formula
C5H3NOS
Molecular Weight
125.150000
Exact Mass
124.993535
InChI
InChI=1S/C5H3NOS/c7-4-6-5-1-2-8-3-5/h1-3H
InChIKey
PVIZQOWWCLBJES-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
5
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
32.1
TPSA
29.43

LogP / Solubility

WLOGP
1.72
MLOGP
1.5
XLogP3
2.4
Consensus LogP
1.87
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.02
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)
-2.27

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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