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CAS 30459-53-1 Benzenethiol, 2-[(1-Methylethyl)aMino]- molecular structure lightbox
CAS RN: 30459-53-1

Benzenethiol, 2-[(1-Methylethyl)aMino]-

  • Product code: SSC-134908
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥97%
  • Inventory rows with stock: 1
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 30459-53-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 1 In Stock Shenzhen Inquiry
0.25g ≥97% 0 Out of Stock Hong Kong Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry
5g ≥97% 0 Out of Stock Beijing Inquiry

30459-53-1 / 2-(propan-2-ylamino)benzenethiol

Standard CAS: 30459-53-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
30459-53-1
Multi CAS
No
Molecular Formula
C9H13NS
Molecular Weight
167.270000
Exact Mass
167.076871
InChI
InChI=1S/C9H13NS/c1-7(2)10-8-5-3-4-6-9(8)11/h3-7,10-11H,1-2H3
InChIKey
JDGSBDLCJBZGPB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
52.45
TPSA
12.03

LogP / Solubility

WLOGP
2.8
MLOGP
2.46
XLogP3
2.9
Consensus LogP
2.72
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.31
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)
-1.76

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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