CAS RN: 1039963-53-5
1,3-Benzodioxole-5-methanethiol, α-methyl-
Product Availability
Choose a grade to view its available package options.
4 package records2 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260607 | 100mg | In stock | Shanghai | Inquiry | |
| Batchno.20250318 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry | |
| Batchno.20250125 | 1g | Out of stock | Inquiry | ||
| Batchno.20250131 | 250mg | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry |
- Product code: starshine_CAS1039963-53-5
- Purity/Analytical Methods: >99.0%
1039963-53-5 / 1-(1,3-benzodioxol-5-yl)ethanethiol
1-(Benzo[d][1,3]dioxol-5-yl)ethane-1-thiol | MFCD11193794 | 1-(2H-1,3-BENZODIOXOL-5-YL)ETHANE-1-THIOL
Basic Information
CAS
1039963-53-5
Multi CAS
No
Molecular Formula
C9H10O2S
Molecular Weight
182.240000
Exact Mass
182.040151
SMILES
CC(C1=CC2=C(C=C1)OCO2)S
InChI
InChI=1S/C9H10O2S/c1-6(12)7-2-3-8-9(4-7)11-5-10-8/h2-4,6,12H,5H2,1H3
InChIKey
KBUFXKOTTSAQSQ-UHFFFAOYSA-N
Synonyms
1-(Benzo[d][1,3]dioxol-5-yl)ethane-1-thiol
MFCD11193794
1-(2H-1,3-BENZODIOXOL-5-YL)ETHANE-1-THIOL
1-(1,3-dioxaindan-5-yl)ethane-1-thiol
SCHEMBL11225928
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.97
TPSA
18.46
LogP / Solubility
WLOGP
2.41
MLOGP
2.12
XLogP3
2.4
Consensus LogP
2.31
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.12
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
2
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