[email protected]
CAS 100118-76-1 3,3′,4,4′-tetramethyl- 2,2′-Bithiophene molecular structure lightbox
CAS RN: 100118-76-1

3,3′,4,4′-tetramethyl- 2,2′-Bithiophene

  • Product code: SSC-000469
GET A QUOTE
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
Request Bulk Quote

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 100118-76-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

100118-76-1 / 2-(3,4-dimethylthiophen-2-yl)-3,4-dimethylthiophene

100118-76-1 | 3,3',4,4'-tetramethyl-2,2'-bithiophene | 2,2'-Bithiophene, 3,3',4,4'-tetramethyl-

Standard CAS: 100118-76-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100118-76-1
Multi CAS
No
Molecular Formula
C12H14S2
Molecular Weight
222.400000
Exact Mass
222.053693
SMILES
CC1=CSC(=C1C)C2=C(C(=CS2)C)C
InChI
InChI=1S/C12H14S2/c1-7-5-13-11(9(7)3)12-10(4)8(2)6-14-12/h5-6H,1-4H3
InChIKey
XICJRRJECOCSQQ-UHFFFAOYSA-N
Synonyms
100118-76-1 3,3',4,4'-tetramethyl-2,2'-bithiophene 2,2'-Bithiophene, 3,3',4,4'-tetramethyl- 2-(3,4-dimethylthiophen-2-yl)-3,4-dimethylthiophene SCHEMBL7762228

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
66.58
TPSA
56.5000

LogP / Solubility

WLOGP
4.71
MLOGP
4.15
XLogP3
4.4
Consensus LogP
4.42
Log S (ESOL)
-4.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.13
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.73

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us