CAS RN: 27035-41-2
5-METHYL-1-BENZOTHIOPHENE-2-CARBALDEHYDE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260116 | 250mg / 1g / 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS27035-41-2
- Purity/Analytical Methods: >99.0%
27035-41-2 / 5-methyl-1-benzothiophene-2-carbaldehyde
Basic Information
CAS
27035-41-2
Multi CAS
No
Molecular Formula
C10H8OS
Molecular Weight
176.240000
Exact Mass
176.029586
SMILES
CC1=CC2=C(C=C1)SC(=C2)C=O
InChI
InChI=1S/C10H8OS/c1-7-2-3-10-8(4-7)5-9(6-11)12-10/h2-6H,1H3
InChIKey
SIHFZJLPKQUYAH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
51.95
TPSA
17.07
LogP / Solubility
WLOGP
3.02
MLOGP
2.66
XLogP3
3.1
Consensus LogP
2.93
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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