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CAS 114224-82-7 “3,3′,3″”,4,4′,4″”-Hexamethyl-2,2:5′,2″”-bithiophene” molecular structure lightbox
CAS RN: 114224-82-7

“3,3′,3″”,4,4′,4″”-Hexamethyl-2,2:5′,2″”-bithiophene”

  • Product code: SSC-014117
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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 114224-82-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

114224-82-7 / 2,5-bis(3,4-dimethylthiophen-2-yl)-3,4-dimethylthiophene

SCHEMBL13156369 | 3,3',3'',4,4',4''-Hexamethyl-2,2':5',2''-terthiophene | MFCD14155652

Standard CAS: 114224-82-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
114224-82-7
Multi CAS
No
Molecular Formula
C18H20S3
Molecular Weight
332.600000
Exact Mass
332.072714
SMILES
CC1=CSC(=C1C)C2=C(C(=C(S2)C3=C(C(=CS3)C)C)C)C
InChI
InChI=1S/C18H20S3/c1-9-7-19-15(11(9)3)17-13(5)14(6)18(21-17)16-12(4)10(2)8-20-16/h7-8H,1-6H3
InChIKey
URTQCDXIJLVJOM-UHFFFAOYSA-N
Synonyms
SCHEMBL13156369 3,3',3'',4,4',4''-Hexamethyl-2,2':5',2''-terthiophene MFCD14155652 SY471622 3,3',3",4,4',4"-Hexamethyl-2,2:5',2"-bithiophene

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
99.37
TPSA
84.7000

LogP / Solubility

WLOGP
7.06
MLOGP
6.22
XLogP3
6.5
Consensus LogP
6.59
Log S (ESOL)
-6.74
Class (ESOL)
Insoluble
Log S (Ali)
-7.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.92
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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