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: ≥97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥97% | 0 Out of Stock | Shenzhen | Inquiry |
122107-04-4 / 3,4-dihexylthiophene
Basic Information
CAS
122107-04-4
Multi CAS
No
Molecular Formula
C16H28S
Molecular Weight
252.500000
Exact Mass
252.191172
SMILES
CCCCCCC1=CSC=C1CCCCCC
InChI
InChI=1S/C16H28S/c1-3-5-7-9-11-15-13-17-14-16(15)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKey
YIRIIAIZQBBXHL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.75
Rotatable bonds
10
H-bond acceptors
1
Molar refractivity
80.01
TPSA
28.2000
LogP / Solubility
WLOGP
5.99
MLOGP
5.28
XLogP3
7.5
Consensus LogP
6.26
Log S (ESOL)
-4.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.48
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
GHS Hazard Statements
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501
