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CAS 22808-03-3 3,4-Di-tert-butylthiophene molecular structure lightbox
CAS RN: 22808-03-3

3,4-Di-tert-butylthiophene

  • Product code: SSC-111030
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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: 1g
  • 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 22808-03-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

22808-03-3 / 3,4-ditert-butylthiophene

Standard CAS: 22808-03-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22808-03-3
Multi CAS
No
Molecular Formula
C12H20S
Molecular Weight
196.350000
Exact Mass
196.128572
SMILES
CC(C)(C)C1=CSC=C1C(C)(C)C
InChI
InChI=1S/C12H20S/c1-11(2,3)9-7-13-8-10(9)12(4,5)6/h7-8H,1-6H3
InChIKey
MVJIADFSQHXQBL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
61.72
TPSA
28.2000

LogP / Solubility

WLOGP
4.34
MLOGP
3.82
XLogP3
4.9
Consensus LogP
4.35
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.54
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.83

Drug-likeness / Medicinal Chemistry

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

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