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CAS 2059-76-9 4-IODOPHENYL ISOTHIOCYANATE molecular structure lightbox
CAS RN: 2059-76-9

4-IODOPHENYL ISOTHIOCYANATE

  • Product code: SSC-096980
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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: 25g
  • 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 2059-76-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shanghai Inquiry

2059-76-9 / 1-iodo-4-isothiocyanatobenzene

Standard CAS: 2059-76-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2059-76-9
Multi CAS
No
Molecular Formula
C7H4INS
Molecular Weight
261.080000
Exact Mass
260.910920
SMILES
C1=CC(=CC=C1N=C=S)I
InChI
InChI=1S/C7H4INS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKey
SNLGBRZZFRSXHA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
53.85
TPSA
12.36

LogP / Solubility

WLOGP
3.03
MLOGP
2.67
XLogP3
4.2
Consensus LogP
3.3
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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