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CAS 2396-68-1 4-tert-Butylbenzenethiol molecular structure lightbox
CAS RN: 2396-68-1

4-tert-Butylbenzenethiol

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250202 1g / 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong, Guangdong, Chongqing Inquiry
  • Product code: SSC-116922
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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 2396-68-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g >97% 0 Out of Stock Shenzhen Inquiry

2396-68-1 / 4-tert-butylbenzenethiol

Standard CAS: 2396-68-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2396-68-1
Multi CAS
No
Molecular Formula
C10H14S
Molecular Weight
166.290000
Exact Mass
166.081622
SMILES
CC(C)(C)C1=CC=C(C=C1)S
InChI
InChI=1S/C10H14S/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3
InChIKey
GNXBFFHXJDZGEK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
52.39
TPSA
1.0000

LogP / Solubility

WLOGP
3.27
MLOGP
2.88
XLogP3
3.8
Consensus LogP
3.32
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
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)
-1.41

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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