CAS RN: 129841-40-3
RAFT dithiobenzoate
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS129841-40-3
- Purity/Analytical Methods: >99.0%
129841-40-3 / ethyl 2-(4-methoxybenzenecarbothioyl)sulfanylacetate
Basic Information
CAS
129841-40-3
Multi CAS
No
Molecular Formula
C12H14O3S2
Molecular Weight
270.400000
Exact Mass
270.038437
SMILES
CCOC(=O)CSC(=S)C1=CC=C(C=C1)OC
InChI
InChI=1S/C12H14O3S2/c1-3-15-11(13)8-17-12(16)9-4-6-10(14-2)7-5-9/h4-7H,3,8H2,1-2H3
InChIKey
YZSCQGUNDFCXBR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
73.79
TPSA
35.53
LogP / Solubility
WLOGP
2.67
MLOGP
2.36
XLogP3
3.2
Consensus LogP
2.74
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.23
Class (SILICOS-IT)
Slightly 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)
-2.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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