CAS RN: 134861-13-5
H2S Donor 5a
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.20251225 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS134861-13-5
- Purity/Analytical Methods: >99.0%
134861-13-5 / S-benzamido benzenecarbothioate
Basic Information
CAS
134861-13-5
Multi CAS
No
Molecular Formula
C14H11NO2S
Molecular Weight
257.310000
Exact Mass
257.051050
SMILES
C1=CC=C(C=C1)C(=O)NSC(=O)C2=CC=CC=C2
InChI
InChI=1S/C14H11NO2S/c16-13(11-7-3-1-4-8-11)15-18-14(17)12-9-5-2-6-10-12/h1-10H,(H,15,16)
InChIKey
IJYATHJDICJZLJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
72.27
TPSA
46.17
LogP / Solubility
WLOGP
2.91
MLOGP
2.56
XLogP3
3.1
Consensus LogP
2.86
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.23
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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