![CAS 1613389-28-8 Benzo[1,2-b:4,5-b’]dithiophene, 4,8-bis[5-[(2-ethylhexyl)thio]-2-thienyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1613389-28-8.gif)
CAS RN: 1613389-28-8
Benzo[1,2-b:4,5-b’]dithiophene, 4,8-bis[5-[(2-ethylhexyl)thio]-2-thienyl]-
Product Availability
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS1613389-28-8
- Purity/Analytical Methods: >99.0%
1613389-28-8 / 4,8-bis[5-(2-ethylhexylsulfanyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
Basic Information
CAS
1613389-28-8
Multi CAS
No
Molecular Formula
C34H42S6
Molecular Weight
643.100000
Exact Mass
642.161078
SMILES
CCCCC(CC)CSC1=CC=C(S1)C2=C3C=CSC3=C(C4=C2SC=C4)C5=CC=C(S5)SCC(CC)CCCC
InChI
InChI=1S/C34H42S6/c1-5-9-11-23(7-3)21-37-29-15-13-27(39-29)31-25-17-19-36-34(25)32(26-18-20-35-33(26)31)28-14-16-30(40-28)38-22-24(8-4)12-10-6-2/h13-20,23-24H,5-12,21-22H2,1-4H3
InChIKey
WPOFHNVMLKEBQF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
22
Fraction Csp3
0.47
Rotatable bonds
16
H-bond acceptors
6
Molar refractivity
191.89
TPSA
164.0000
LogP / Solubility
WLOGP
14.19
MLOGP
12.54
XLogP3
14.6
Consensus LogP
13.78
Log S (ESOL)
-12.12
Class (ESOL)
Insoluble
Log S (Ali)
-15.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.54
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
3.43
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6
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