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CAS 56601-42-4 Isothiocyanatocyclopropane molecular structure lightbox
CAS RN: 56601-42-4

Isothiocyanatocyclopropane

  • Product code: SSC-164610
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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: 10g
  • 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 56601-42-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥97% 0 Out of Stock Shenzhen Inquiry

56601-42-4 / isothiocyanatocyclopropane

Standard CAS: 56601-42-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
56601-42-4
Multi CAS
Yes
Molecular Formula
C4H5NS
Molecular Weight
99.160000
Exact Mass
99.014270
InChI
InChI=1S/C4H5NS/c6-3-5-4-1-2-4/h4H,1-2H2
InChIKey
JGFBQFKZKSSODQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
28.05
TPSA
12.36

LogP / Solubility

WLOGP
1.25
MLOGP
1.09
XLogP3
2.1
Consensus LogP
1.48
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-1.28
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.46
Class (SILICOS-IT)
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)
-2.44

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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